Yemuoside YM(8)
PubChem CID: 195575
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| Compound Synonyms | Yemuoside YM(8), Yemuoside YM8, 128532-98-9, 3-O-beta-Glucopyranosyl(1-3)-alpha-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-30-noroleana-12,20(29)-dien-28-oic acid 28-O-alpha-rhamnopyranosyl-(1-4)-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)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)-, [3,4,6-trihydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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, 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)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)- |
|---|---|
| Topological Polar Surface Area | 413.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,6-trihydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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 | -1.7 |
| Molecular Formula | C58H92O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRZZOZRPUQRNSV-UHFFFAOYSA-N |
| Fcsp3 | 0.913793103448276 |
| Logs | -1.219 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.739 |
| Compound Name | Yemuoside YM(8) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1204.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1204.59 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1205.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.337057600000008 |
| Inchi | InChI=1S/C58H92O26/c1-23-10-15-58(53(74)84-50-41(69)35(63)25(47(73)83-50)21-75-48-42(70)39(67)37(65)29(19-59)78-48)17-16-56(6)26(27(58)18-23)8-9-32-55(5)13-12-33(54(3,4)31(55)11-14-57(32,56)7)80-52-46(36(64)28(61)22-76-52)82-51-44(72)45(34(62)24(2)77-51)81-49-43(71)40(68)38(66)30(20-60)79-49/h8,24-25,27-52,59-73H,1,9-22H2,2-7H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stauntonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients