H-Gly-Glu-Thr-Cys(1)-Val-Gly-Gly-Thr-Cys(2)-Asn-Thr-Pro-Gly-Cys(3)-Ser-Cys(1)-Ser-Trp-Pro-Val-Cys(2)-Thr-Arg-Asn-Gly-Leu-Pro-Val-Cys(3)-OH
PubChem CID: 44575575
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| Compound Synonyms | CHEMBL526529 |
|---|---|
| Topological Polar Surface Area | 1330.0 |
| Hydrogen Bond Donor Count | 40.0 |
| Heavy Atom Count | 197.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (1R,4S,7S,13S,16S,19R,22S,25S,28S,34S,40S,43S,46R,51R,57S,63S,66S,69R,72S,81S,84R,91S)-84-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-28,66-bis(2-amino-2-oxoethyl)-25-(3-carbamimidamidopropyl)-22,63,72-tris[(1R)-1-hydroxyethyl]-4,91-bis(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-34-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,41,44,53,56,62,65,68,71,74,77,80,83,90,93-pentacosaoxo-16,43,81-tri(propan-2-yl)-48,49,86,87,95,96-hexathia-3,6,9,15,18,21,24,27,30,33,36,42,45,52,55,61,64,67,70,73,76,79,82,89,92-pentacosazahexacyclo[49.37.5.419,69.09,13.036,40.057,61]heptanonacontane-46-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -11.7 |
| Molecular Formula | C116H179N35O40S6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGGCSIYMQIZMAZ-DXBOVLASSA-N |
| Fcsp3 | 0.646551724137931 |
| Logs | 0.692 |
| Rotatable Bond Count | 32.0 |
| Logd | 3.853 |
| Compound Name | H-Gly-Glu-Thr-Cys(1)-Val-Gly-Gly-Thr-Cys(2)-Asn-Thr-Pro-Gly-Cys(3)-Ser-Cys(1)-Ser-Trp-Pro-Val-Cys(2)-Thr-Arg-Asn-Gly-Leu-Pro-Val-Cys(3)-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2895.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2894.14 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 2896.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.43376010659893 |
| Inchi | InChI=1S/C116H179N35O40S6/c1-49(2)31-64-112(187)149-28-17-23-75(149)104(179)145-87(52(7)8)108(183)141-73(115(190)191)48-197-192-43-68-98(173)135-67(42-153)97(172)137-69-44-193-195-46-71(140-111(186)90(55(11)156)146-94(169)61(25-26-84(165)166)128-79(160)35-117)101(176)143-85(50(3)4)106(181)127-37-80(161)124-38-83(164)142-88(53(9)154)109(184)139-70(99(174)133-63(34-78(119)159)95(170)148-91(56(12)157)114(189)151-30-16-22-74(151)103(178)126-40-82(163)130-68)45-194-196-47-72(102(177)147-89(54(10)155)110(185)131-60(21-15-27-122-116(120)121)93(168)132-62(33-77(118)158)92(167)125-39-81(162)129-64)138-107(182)86(51(5)6)144-105(180)76-24-18-29-150(76)113(188)65(134-96(171)66(41-152)136-100(69)175)32-57-36-123-59-20-14-13-19-58(57)59/h13-14,19-20,36,49-56,60-76,85-91,123,152-157H,15-18,21-35,37-48,117H2,1-12H3,(H2,118,158)(H2,119,159)(H,124,161)(H,125,167)(H,126,178)(H,127,181)(H,128,160)(H,129,162)(H,130,163)(H,131,185)(H,132,168)(H,133,174)(H,134,171)(H,135,173)(H,136,175)(H,137,172)(H,138,182)(H,139,184)(H,140,186)(H,141,183)(H,142,164)(H,143,176)(H,144,180)(H,145,179)(H,146,169)(H,147,177)(H,148,170)(H,165,166)(H,190,191)(H4,120,121,122)/t53-,54-,55-,56-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,85+,86+,87+,88+,89+,90+,91+/m1/s1 |
| Smiles | C[C@H]([C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N3)C(C)C)CC6=CNC7=CC=CC=C76)CO)CO)NC(=O)CNC(=O)[C@@H]8CCCN8C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(=O)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients