Kalopanax saponin C
PubChem CID: 195332
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| Compound Synonyms | Kalopanax saponin C, 121449-76-1, 3-O-(alpha-Rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl)hedragenin-28-(alpha-rhamnopyranosyl-(1-2)-beta-glucopyranosyl-(1-6)-beta-glucopyranosyl)ester, Olean-12-en-28-oic acid, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-.beta |
|---|---|
| Topological Polar Surface Area | 492.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2700.0 |
| 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-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Molecular Formula | C65H106O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDOYPCMINZZTMA-UHFFFAOYSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -0.793 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.629 |
| Compound Name | Kalopanax saponin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1382.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1382.67 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1383.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0593984000000045 |
| Inchi | InChI=1S/C65H106O31/c1-25-36(70)41(75)45(79)54(87-25)93-50-31(21-67)90-53(48(82)44(50)78)86-23-32-40(74)43(77)47(81)56(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(38(72)29(69)22-85-58)95-57-49(83)51(37(71)26(2)88-57)94-55-46(80)42(76)39(73)30(20-66)89-55/h9,25-26,28-58,66-83H,10-24H2,1-8H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kalopanax Septemlobus (Plant) Rel Props:Source_db:cmaup_ingredients