3Beta-Hydroxy-13-Hydroxymethyl-12-Methoxy-Ent-Podocarp-6,8,11,13-Tetraene
PubChem CID: 76317305
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (2S,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol, CHEMBL3103101, 3Beta-Hydroxy-13-Hydroxymethyl-12-Methoxy-Ent-Podocarp-6,8,11,13-Tetraene |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| 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 | (2S,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQWQQASPTCXQLO-AOIWGVFYSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.929 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.818 |
| Compound Name | 3Beta-Hydroxy-13-Hydroxymethyl-12-Methoxy-Ent-Podocarp-6,8,11,13-Tetraene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8511849818181814 |
| Inchi | InChI=1S/C19H26O3/c1-18(2)16-6-5-12-9-13(11-20)15(22-4)10-14(12)19(16,3)8-7-17(18)21/h5-6,9-10,16-17,20-21H,7-8,11H2,1-4H3/t16-,17+,19+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H](C([C@H]1C=CC3=CC(=C(C=C23)OC)CO)(C)C)O |
| 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