Slotoksin

Slotoksin
Identifikacija
PubChem	16133816
ChemSpider	17290394
Jmol-3D slike	Slika 1
SMILES
	CC[C@H](C)[C@H](\N=C(/O)\[C@H](Cc1ccccc1)\N=C(/O)\[C@@H](N)[C@@H](C)O)\C(=N\[C@@H](CC(=O)O)\C(=N\[C@@H](C(C)C)\C(=N\[C@@H](CC(=O)O)\C(=N\[C@@H](CS)\C(=N\[C@@H]([C@@H](C)O)\C(=N\[C@@H](C(C)C)\C(=N\[C@@H](CO)\C(=N\[C@@H](CCCCN)\C(=N\[C@@H](CCC(=O)O)\C(=N\[C@@H](CS)\C(=N\[C@@H](Cc2c[nH]c3ccccc23)\C(=N\[C@@H](C)C(=O)N4CCC[C@H]4\C(=N\[C@@H](CS)\C(=N\[C@@H](CCCCN)\C(=N\[C@@H](C)\C(=N\[C@@H](C)\C(=N\[C@@H](Cc5ccccc5)\C(=N\C\C(=N\[C@@H](C(C)C)\C(=N\[C@@H](CC(=O)O)\C(=N\[C@@H](CCCNC(=N)N)\C(=N\C\C(=N\[C@@H](CCCCN)\C(=N\[C@@H](CS)\C(=N\[C@@H](CCSC)\C(=N\C\C(=N\[C@@H](CCCCN)\C(=N\[C@@H](CCCCN)\C(=N\[C@@H](CS)\C(=N\[C@@H](CCCCN)\C(=N\[C@@H](CS)\C(=N\[C@@H](Cc6ccc(O)cc6)\C(=N\[C@@H](C(C)C)C(=O)O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O
InChI
	InChI=1S/C177H281N47O50S7/c1-17-92(10)141(222-159(256)116(71-99-42-22-19-23-43-99)207-169(266)136(184)96(14)226)173(270)210-120(76-135(238)239)160(257)219-138(89(4)5)171(268)209-119(75-134(236)237)157(254)216-127(87-280)167(264)223-142(97(15)227)174(271)220-139(90(6)7)172(269)211-121(81-225)161(258)199-109(49-29-35-64-181)151(248)202-112(58-59-132(232)233)154(251)215-125(85-278)166(263)206-117(73-101-77-188-104-45-25-24-44-103(101)104)155(252)194-95(13)175(272)224-68-39-53-128(224)168(265)217-126(86-279)164(261)200-108(48-28-34-63-180)148(245)193-93(11)143(240)192-94(12)144(241)204-114(70-98-40-20-18-21-41-98)147(244)191-80-131(231)218-137(88(2)3)170(267)208-118(74-133(234)235)156(253)197-105(52-38-67-187-177(185)186)145(242)189-78-129(229)196-107(47-27-33-62-179)150(247)212-123(83-276)163(260)203-113(60-69-281-16)146(243)190-79-130(230)195-106(46-26-32-61-178)149(246)198-110(50-30-36-65-182)152(249)213-122(82-275)162(259)201-111(51-31-37-66-183)153(250)214-124(84-277)165(262)205-115(72-100-54-56-102(228)57-55-100)158(255)221-140(91(8)9)176(273)274/h18-25,40-45,54-57,77,88-97,105-128,136-142,188,225-228,275-280H,17,26-39,46-53,58-76,78-87,178-184H2,1-16H3,(H,189,242)(H,190,243)(H,191,244)(H,192,240)(H,193,245)(H,194,252)(H,195,230)(H,196,229)(H,197,253)(H,198,246)(H,199,258)(H,200,261)(H,201,259)(H,202,248)(H,203,260)(H,204,241)(H,205,262)(H,206,263)(H,207,266)(H,208,267)(H,209,268)(H,210,270)(H,211,269)(H,212,247)(H,213,249)(H,214,250)(H,215,251)(H,216,254)(H,217,265)(H,218,231)(H,219,257)(H,220,271)(H,221,255)(H,222,256)(H,223,264)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,273,274)(H4,185,186,187)/t92-,93-,94-,95-,96+,97+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,136-,137-,138-,139-,140-,141-,142-/m0/s1 ; Kod: IYKSHBADGOZWIF-UTPLJIOFSA-N InChI=1/C177H281N47O50S7/c1-17-92(10)141(222-159(256)116(71-99-42-22-19-23-43-99)207-169(266)136(184)96(14)226)173(270)210-120(76-135(238)239)160(257)219-138(89(4)5)171(268)209-119(75-134(236)237)157(254)216-127(87-280)167(264)223-142(97(15)227)174(271)220-139(90(6)7)172(269)211-121(81-225)161(258)199-109(49-29-35-64-181)151(248)202-112(58-59-132(232)233)154(251)215-125(85-278)166(263)206-117(73-101-77-188-104-45-25-24-44-103(101)104)155(252)194-95(13)175(272)224-68-39-53-128(224)168(265)217-126(86-279)164(261)200-108(48-28-34-63-180)148(245)193-93(11)143(240)192-94(12)144(241)204-114(70-98-40-20-18-21-41-98)147(244)191-80-131(231)218-137(88(2)3)170(267)208-118(74-133(234)235)156(253)197-105(52-38-67-187-177(185)186)145(242)189-78-129(229)196-107(47-27-33-62-179)150(247)212-123(83-276)163(260)203-113(60-69-281-16)146(243)190-79-130(230)195-106(46-26-32-61-178)149(246)198-110(50-30-36-65-182)152(249)213-122(82-275)162(259)201-111(51-31-37-66-183)153(250)214-124(84-277)165(262)205-115(72-100-54-56-102(228)57-55-100)158(255)221-140(91(8)9)176(273)274/h18-25,40-45,54-57,77,88-97,105-128,136-142,188,225-228,275-280H,17,26-39,46-53,58-76,78-87,178-184H2,1-16H3,(H,189,242)(H,190,243)(H,191,244)(H,192,240)(H,193,245)(H,194,252)(H,195,230)(H,196,229)(H,197,253)(H,198,246)(H,199,258)(H,200,261)(H,201,259)(H,202,248)(H,203,260)(H,204,241)(H,205,262)(H,206,263)(H,207,266)(H,208,267)(H,209,268)(H,210,270)(H,211,269)(H,212,247)(H,213,249)(H,214,250)(H,215,251)(H,216,254)(H,217,265)(H,218,231)(H,219,257)(H,220,271)(H,221,255)(H,222,256)(H,223,264)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,273,274)(H4,185,186,187)/t92-,93-,94-,95-,96+,97+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,136-,137-,138-,139-,140-,141-,142-/m0/s1
Svojstva
Molekulska formula	C177H281N47O50S7
Molarna masa	4091.86 g mol−1
	; ; Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala
	Infobox references

Slotoksin je organsko jedinjenje, koje sadrži 177 atoma ugljenika i ima molekulsku masu od 4091,865 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	100
Broj donora vodonika	61
Broj rotacionih veza	136
Particioni koeficijent^[4] (ALogP)	-0,2
Rastvorljivost^[5] (logS, log(mol/L))	-35,9
Polarna površina^[6] (PSA, Å²)	1946,3

Reference

↑ Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519. edit
↑ Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1.
↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846. edit
↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.
↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.
↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

Literatura

Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.

Spoljašnje veze

Portal Hemija

Slotoxin

[1] Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519. edit

[2] Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1.

[3] Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846. edit

[4] Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.

[5] Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.

[6] Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

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