3Alpha,6Beta-Dihydroxy-7,17-Dioxo-Ent-Abieta-15(16)-Ene
PubChem CID: 53319172
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| Compound Synonyms | CHEBI:70368, 3alpha,6beta-dihydroxy-7,17-dioxo-ent-abieta-15(16)-ene, 2-((2R,4aR,4bS,7R,8aS,9S,10aR)-7,9-dihydroxy-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-2-yl)prop-2-enal, 2-[(2R,4aR,4bS,7R,8aS,9S,10aR)-7,9-dihydroxy-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-2-yl]prop-2-enal, CHEMBL1641878, Q27138708 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(2R,4aR,4bS,7R,8aS,9S,10aR)-7,9-dihydroxy-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-2-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYTXCJKULGAJQT-WEMZJFJNSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.538 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.117 |
| Compound Name | 3Alpha,6Beta-Dihydroxy-7,17-Dioxo-Ent-Abieta-15(16)-Ene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5141272000000003 |
| Inchi | InChI=1S/C20H30O4/c1-11(10-21)12-5-6-14-13(9-12)16(23)17(24)18-19(2,3)15(22)7-8-20(14,18)4/h10,12-15,17-18,22,24H,1,5-9H2,2-4H3/t12-,13-,14-,15-,17-,18-,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1[C@@H](C(=O)[C@H]3[C@H]2CC[C@H](C3)C(=C)C=O)O)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all