2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 53399210
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C43H72O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXPIKHJBVZTUNU-UHFFFAOYSA-N |
| Fcsp3 | 0.9534883720930232 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.497 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 796.497 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 797.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.080623200000003 |
| Inchi | InChI=1S/C43H72O13/c1-21-10-13-43(20-54-38-35(51)33(49)32(48)27(56-38)18-53-37-34(50)31(47)23(3)26(17-44)55-37)15-14-41(6)24(30(43)22(21)2)8-9-29-39(4)16-25(46)36(52)40(5,19-45)28(39)11-12-42(29,41)7/h8,21-23,25-38,44-52H,9-20H2,1-7H3 |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)C)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients