Celaphanol A
PubChem CID: 10016968
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| Compound Synonyms | celaphanol A, 244204-40-8, (4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one, Celaphal A, (4aR)-2,3,4,4a-Tetrahydro-6,7,10-trihydroxy-1,1,4a-trimethyl-9(1H)-phenanthrenone, (+)-Celaphanol A, CHEMBL512226, HY-N3563, AKOS032961693, FS-9645, DA-72070, CS-0023848 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C17H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLGLJFWISHCOAE-QGZVFWFLSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.868 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.889 |
| Compound Name | Celaphanol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.226855171428571 |
| Inchi | InChI=1S/C17H20O4/c1-16(2)5-4-6-17(3)10-8-12(19)11(18)7-9(10)13(20)14(21)15(16)17/h7-8,18-19,21H,4-6H2,1-3H3/t17-/m1/s1 |
| Smiles | C[C@]12CCCC(C1=C(C(=O)C3=CC(=C(C=C23)O)O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all