Yemuoside YM(9)
PubChem CID: 3083105
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Yemuoside YM(9), Yemuoside YM9, 128553-98-0, 3-O-beta-Glucopyranosyl-(1-3)-alpha-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-30-noroleana-12,20(29)-dien-28-oic acid 28-O-beta-glucopyranosyl-(1-6)-beta-glucopyranoside, 30-Noroleana-12,20(29)-dien-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl(1-6)-.be, 30-Noroleana-12,20(29)-dien-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-, 30-Noroleana--12,20(29)-dien-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl(1-6)-.be |
|---|---|
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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 | -3.6 |
| Molecular Formula | C64H102O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQNYXFCBCCJLPK-UHFFFAOYSA-N |
| Fcsp3 | 0.921875 |
| Logs | -3.777 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.635 |
| Compound Name | Yemuoside YM(9) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1350.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1350.65 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1351.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8889380000000076 |
| Inchi | InChI=1S/C64H102O30/c1-24-11-16-64(59(82)94-56-47(79)43(75)40(72)32(89-56)23-84-53-48(80)44(76)50(31(21-66)88-53)91-54-45(77)41(73)36(68)25(2)85-54)18-17-62(7)27(28(64)19-24)9-10-34-61(6)14-13-35(60(4,5)33(61)12-15-63(34,62)8)90-58-52(38(70)29(67)22-83-58)93-57-49(81)51(37(69)26(3)86-57)92-55-46(78)42(74)39(71)30(20-65)87-55/h9,25-26,28-58,65-81H,1,10-23H2,2-8H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)O)O)O)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stauntonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients