(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 69624247
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL5971041, CHEMBL5276481 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHVLQVKNFXXHCM-ZOHFWAJNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.552 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.102 |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7415904000000015 |
| Inchi | InChI=1S/C30H46O6/c1-16-7-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)13-19(32)23-26(3)14-20(33)24(34)27(4,15-31)21(26)8-9-29(23,28)6/h13,16-17,20-24,31,33-34H,7-12,14-15H2,1-6H3,(H,35,36)/t16-,17+,20-,21-,22+,23-,24+,26+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andropogon Laniger (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Sarothroides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Hederacea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Micranthes Stellaris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oxytropis Pseudoglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pedicularis Plicata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rabdosia Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sonchus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Stephania Hispidula (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Xylosalsola Richteri (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Xyris Semifuscata (Plant) Rel Props:Source_db:cmaup_ingredients