20Alpha-Hydroxytingenone
PubChem CID: 10717799
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| Compound Synonyms | 20alpha-hydroxytingenone, CHEMBL1651342, (6aS,6bS,8aS,11S,12aR,14aR)-3,11-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picene-2,10-dione |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aS,6bS,8aS,11S,12aR,14aR)-3,11-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picene-2,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C28H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLINHWDEBZOLGN-UNQYGWCUSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.021 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.998 |
| Compound Name | 20Alpha-Hydroxytingenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.362970400000002 |
| Inchi | InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28+/m1/s1 |
| Smiles | CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](C(=O)C5)(C)O)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Lambertii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Echinochloa Crus-Galli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kokoona Zeylanica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Thunbergia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Syncarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all