Acanthopanaxoside B
PubChem CID: 11993928
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| Compound Synonyms | Acanthopanaxoside B, 915792-03-9, CHEMBL3952990, HY-N4135, AKOS037515011, DA-50114, MS-32079, CS-0032168, 3-O-beta-D-Glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl oleanolic acid 28-O-alpha-L-rhamnopyranosyl-(1-4)-6-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester |
|---|---|
| Topological Polar Surface Area | 419.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 88.0 |
| 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-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C61H98O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYFPVHPLEGGWHZ-DIUPZIBKSA-N |
| Fcsp3 | 0.9344262295081968 |
| Logs | -3.154 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.947 |
| Compound Name | Acanthopanaxoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1262.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1262.63 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1263.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.201453600000001 |
| Inchi | InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(24-78-26(2)63)84-50(47(76)43(48)72)80-23-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(3,4)20-28(61)27-10-11-34-58(7)14-13-35(57(5,6)33(58)12-15-60(34,9)59(27,8)17-19-61)85-54-49(37(66)29(64)22-79-54)87-52-45(74)41(70)38(67)30(21-62)82-52/h10,25,28-54,62,64-76H,11-24H2,1-9H3/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-,58-,59+,60+,61-/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@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(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)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)COC(=O)C)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients