Aquilarabietic Acid H
PubChem CID: 71578077
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| Compound Synonyms | Aquilarabietic acid H, Aquilarabietate H, CHEMBL2333396, (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P31652 |
| Iupac Name | (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXKQOCLPWRXCRI-HNBVOPMISA-N |
| Fcsp3 | 0.55 |
| Logs | -3.671 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.316 |
| Compound Name | Aquilarabietic Acid H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7232784782608705 |
| Inchi | InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,16-17,21H,1,5,8-9,11H2,2-4H3,(H,22,23)/t16-,17-,19-,20-/m1/s1 |
| Smiles | CC(=C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@H]2O)(C)C(=O)O)C |
| 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:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scutia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all