(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-prop-2-enyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
PubChem CID: 9973913
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| Compound Synonyms | CHEMBL478176 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-prop-2-enyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BUXWSNHVMQUDSX-UVARLRKDSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.156 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.538 |
| Compound Name | (4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-prop-2-enyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0939288000000005 |
| Inchi | InChI=1S/C20H26O4/c1-5-7-11-16(22)14-12(21)10-13-19(2,3)8-6-9-20(13,4)15(14)18(24)17(11)23/h5,12-13,21-22H,1,6-10H2,2-4H3/t12-,13+,20+/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1C[C@H](C3=C2C(=O)C(=O)C(=C3O)CC=C)O)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients