(4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
PubChem CID: 162961980
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHCVLLICQVBWRA-FUMZTGLTSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.893 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.71 |
| Compound Name | (4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.516402800000002 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h16,18,20-21,23,31H,8-15,17H2,1-7H3,(H,33,34)/t18-,20-,21-,23+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)(C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coccinia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Festuca Versuta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasminum Humile (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Neolitsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients