H-Gly-Cys(1)-Glu-Gly-Lys-Gln-Cys(2)-Gly-Leu-Phe-Arg-Ser-Cys(3)-Gly-Gly-Gly-Cys(1)-Arg-Cys(2)-Trp-Pro-Thr-Val-Thr-Pro-Gly-Val-Gly-Ile-D-Cys(3)-Ser-Ser-Ser-OH
PubChem CID: 46883521
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| Compound Synonyms | CHEMBL1078420 |
|---|---|
| Topological Polar Surface Area | 1500.0 |
| Hydrogen Bond Donor Count | 48.0 |
| Heavy Atom Count | 225.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 7580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(1R,4S,7R,10S,16S,19S,22S,25S,31S,37S,43S,46S,51R,54S,57S,60S,63S,69R,72S,75S,81S,84R)-84-[(2-aminoacetyl)amino]-75-(4-aminobutyl)-72-(3-amino-3-oxopropyl)-60-benzyl-43-[(2S)-butan-2-yl]-4,57-bis(3-carbamimidamidopropyl)-81-(2-carboxyethyl)-19,25-bis[(1R)-1-hydroxyethyl]-54-(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-63-(2-methylpropyl)-2,5,8,11,17,20,23,26,32,35,38,41,44,53,56,59,62,65,68,71,74,77,80,83,90,93,96,99-octacosaoxo-22,37-di(propan-2-yl)-1a,2a,48,49,86,87-hexathia-3,6,9,12,18,21,24,27,33,36,39,42,45,52,55,58,61,64,67,70,73,76,79,82,89,92,95,98-octacosazapentacyclo[49.37.11.47,69.012,16.027,31]trihectane-46-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -16.3 |
| Molecular Formula | C134H208N42O43S6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTBWJVBEDNVXQA-CALWEROTSA-N |
| Fcsp3 | 0.6194029850746269 |
| Logs | 0.303 |
| Rotatable Bond Count | 45.0 |
| Logd | 3.705 |
| Compound Name | H-Gly-Cys(1)-Glu-Gly-Lys-Gln-Cys(2)-Gly-Leu-Phe-Arg-Ser-Cys(3)-Gly-Gly-Gly-Cys(1)-Arg-Cys(2)-Trp-Pro-Thr-Val-Thr-Pro-Gly-Val-Gly-Ile-D-Cys(3)-Ser-Ser-Ser-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 3286.37 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 3285.37 |
| Hydrogen Bond Acceptor Count | 53.0 |
| Molecular Weight | 3287.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.17883753333325 |
| Inchi | InChI=1S/C134H208N42O43S6/c1-11-66(8)105-128(214)169-90(123(209)164-81(53-177)117(203)163-82(54-178)118(204)165-84(56-180)132(218)219)62-225-221-58-86-109(195)147-47-96(186)145-46-95(185)146-48-97(187)155-88-60-223-222-59-87(154-94(184)44-136)120(206)158-76(33-35-102(192)193)108(194)148-49-98(188)152-73(27-17-18-36-135)111(197)159-77(32-34-93(137)183)114(200)166-85(110(196)149-50-99(189)153-78(41-63(2)3)115(201)160-79(42-69-23-13-12-14-24-69)116(202)156-74(28-19-37-142-133(138)139)112(198)162-83(55-179)119(205)167-86)57-220-224-61-89(168-113(199)75(157-121(88)207)29-20-38-143-134(140)141)122(208)161-80(43-70-45-144-72-26-16-15-25-71(70)72)130(216)175-39-22-31-92(175)125(211)173-106(67(9)181)129(215)172-104(65(6)7)127(213)174-107(68(10)182)131(217)176-40-21-30-91(176)124(210)150-51-100(190)170-103(64(4)5)126(212)151-52-101(191)171-105/h12-16,23-26,45,63-68,73-92,103-107,144,177-182H,11,17-22,27-44,46-62,135-136H2,1-10H3,(H2,137,183)(H,145,186)(H,146,185)(H,147,195)(H,148,194)(H,149,196)(H,150,210)(H,151,212)(H,152,188)(H,153,189)(H,154,184)(H,155,187)(H,156,202)(H,157,207)(H,158,206)(H,159,197)(H,160,201)(H,161,208)(H,162,198)(H,163,203)(H,164,209)(H,165,204)(H,166,200)(H,167,205)(H,168,199)(H,169,214)(H,170,190)(H,171,191)(H,172,215)(H,173,211)(H,174,213)(H,192,193)(H,218,219)(H4,138,139,142)(H4,140,141,143)/t66-,67+,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,103-,104-,105-,106-,107-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](CSSC[C@H]2C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)CC6=CNC7=CC=CC=C76)NC(=O)[C@@H](NC3=O)CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CO)CCCNC(=N)N)CC8=CC=CC=C8)CC(C)C)CCC(=O)N)CCCCN)CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients