6Beta,12-Dihydroxy-13-Methyl-Ent-Podocarp-8,11,13-Trien-3-One
PubChem CID: 76321017
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| Compound Synonyms | (4aR,10R,10aS)-6,10-dihydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one, CHEMBL3103104, 6Beta,12-Dihydroxy-13-Methyl-Ent-Podocarp-8,11,13-Trien-3-One |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,10R,10aS)-6,10-dihydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRCGZPVGNSFIDX-KYJSFNMBSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.922 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.016 |
| Compound Name | 6Beta,12-Dihydroxy-13-Methyl-Ent-Podocarp-8,11,13-Trien-3-One |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6916279714285714 |
| Inchi | InChI=1S/C18H24O3/c1-10-7-11-8-14(20)16-17(2,3)15(21)5-6-18(16,4)12(11)9-13(10)19/h7,9,14,16,19-20H,5-6,8H2,1-4H3/t14-,16-,18+/m1/s1 |
| Smiles | CC1=CC2=C(C=C1O)[C@@]3(CCC(=O)C([C@H]3[C@@H](C2)O)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Flueggea Virosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients