Acanthopanaxoside A
PubChem CID: 11995583
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| Compound Synonyms | Acanthopanaxoside A, 915792-02-8, 3-O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl-30-nor-olean-12,20(29)-dien-28-oic acid 28-O-alpha-L-rhamnopyranosyl-(1-4)-6-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, CHEMBL3912728, HY-N12292, DA-50113, CS-0897297 |
|---|---|
| Topological Polar Surface Area | 419.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C60H94O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMCAIQPOZBXYTA-ASYKHRJRSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.702 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.843 |
| Compound Name | Acanthopanaxoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1246.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1246.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1247.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.295587000000006 |
| Inchi | InChI=1S/C60H94O27/c1-24-11-16-60(55(76)87-53-46(74)42(70)39(67)31(82-53)22-79-50-47(75)43(71)48(32(83-50)23-77-26(3)62)85-51-44(72)40(68)36(64)25(2)80-51)18-17-58(7)27(28(60)19-24)9-10-34-57(6)14-13-35(56(4,5)33(57)12-15-59(34,58)8)84-54-49(37(65)29(63)21-78-54)86-52-45(73)41(69)38(66)30(20-61)81-52/h9,25,28-54,61,63-75H,1,10-23H2,2-8H3/t25-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,57-,58+,59+,60-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)O)O)COC(=O)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients