3Alpha-Hydroxy-12-Methoxy-13-Methyl-Ent-Podocarp-6,8,11,13-Tetraene
PubChem CID: 76317304
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| Compound Synonyms | (2R,4aR,10aS)-6-methoxy-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthren-2-ol, CHEMBL3103099, 3Alpha-Hydroxy-12-Methoxy-13-Methyl-Ent-Podocarp-6,8,11,13-Tetraene |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4aR,10aS)-6-methoxy-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthren-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C19H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOAVINJXKSDKJS-LMMKCTJWSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -5.502 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.685 |
| Compound Name | 3Alpha-Hydroxy-12-Methoxy-13-Methyl-Ent-Podocarp-6,8,11,13-Tetraene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.615101571428572 |
| Inchi | InChI=1S/C19H26O2/c1-12-10-13-6-7-16-18(2,3)17(20)8-9-19(16,4)14(13)11-15(12)21-5/h6-7,10-11,16-17,20H,8-9H2,1-5H3/t16-,17-,19+/m1/s1 |
| Smiles | CC1=CC2=C(C=C1OC)[C@@]3(CC[C@H](C([C@H]3C=C2)(C)C)O)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