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-Ile-Cys(3)-OH
PubChem CID: 44575578
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL501039 |
|---|---|
| Topological Polar Surface Area | 1330.0 |
| Hydrogen Bond Donor Count | 40.0 |
| Heavy Atom Count | 198.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| 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)-43-[(2S)-butan-2-yl]-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-16,81-di(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 | -11.4 |
| Molecular Formula | C117H181N35O40S6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLYKNYPFBRPYNT-LYVJNYOLSA-N |
| Fcsp3 | 0.6495726495726496 |
| Logs | 0.656 |
| Rotatable Bond Count | 33.0 |
| Logd | 3.97 |
| 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-Ile-Cys(3)-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2909.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2908.15 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 2910.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.675056763636308 |
| Inchi | InChI=1S/C117H181N35O40S6/c1-13-53(8)88-109(184)142-74(116(191)192)49-198-193-44-69-99(174)136-68(43-154)98(173)138-70-45-194-196-47-72(141-112(187)91(56(11)157)147-95(170)62(26-27-85(166)167)129-80(161)36-118)102(177)144-86(51(4)5)107(182)128-38-81(162)125-39-84(165)143-89(54(9)155)110(185)140-71(100(175)134-64(35-79(120)160)96(171)149-92(57(12)158)115(190)152-31-17-23-75(152)104(179)127-41-83(164)131-69)46-195-197-48-73(139-108(183)87(52(6)7)145-105(180)76-24-18-30-151(76)114(189)66(135-97(172)67(42-153)137-101(70)176)33-58-37-124-60-21-15-14-20-59(58)60)103(178)148-90(55(10)156)111(186)132-61(22-16-28-123-117(121)122)94(169)133-63(34-78(119)159)93(168)126-40-82(163)130-65(32-50(2)3)113(188)150-29-19-25-77(150)106(181)146-88/h14-15,20-21,37,50-57,61-77,86-92,124,153-158H,13,16-19,22-36,38-49,118H2,1-12H3,(H2,119,159)(H2,120,160)(H,125,162)(H,126,168)(H,127,179)(H,128,182)(H,129,161)(H,130,163)(H,131,164)(H,132,186)(H,133,169)(H,134,175)(H,135,172)(H,136,174)(H,137,176)(H,138,173)(H,139,183)(H,140,185)(H,141,187)(H,142,184)(H,143,165)(H,144,177)(H,145,180)(H,146,181)(H,147,170)(H,148,178)(H,149,171)(H,166,167)(H,191,192)(H4,121,122,123)/t53-,54+,55+,56+,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-,91-,92-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=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)N1)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC3=O)CO)CC6=CNC7=CC=CC=C76)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)NCC(=O)N2)[C@@H](C)O)CC(=O)N)[C@@H](C)O)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)CO)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