7alpha,15-Dihydroxydehydroabietic acid
PubChem CID: 12047563
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| Compound Synonyms | 7alpha,15-dihydroxydehydroabietic acid, 155205-64-4, 7, A,15-Dihydroxydehydroabietic acid, (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-9-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, (1R,4aS,9R,10aR)-, CHEMBL452778, HY-N7830, AKOS040761254, CS-0138250 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P31749 |
| Iupac Name | (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALGYTGOYQATWBA-XNFNUYLZSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.629 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.358 |
| Compound Name | 7alpha,15-Dihydroxydehydroabietic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6253784 |
| Inchi | InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16-,19-,20-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1C[C@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Argotaenia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Krervanh (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arachniodes Exilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Castanea Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cressa Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eria Linearifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Parkia Clappertoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pericopsis Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pinus Banksiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polypodiodes Niponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scutia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all