Kravanhin A
PubChem CID: 71578892
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| Compound Synonyms | Kravanhin A, (3aS,3bS,5aR,7S,9aS,9bR)-7-hydroxy-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho(1,2-g)(1)benzofuran-2,4-dione, (3aS,3bS,5aR,7S,9aS,9bR)-7-hydroxy-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione, CHEMBL2333380, 7-Hydroxy-3b,6,6,9a-tetramethyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrophenanthro(1,2-b)furan-2,4(3ah,3BH)-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,3bS,5aR,7S,9aS,9bR)-7-hydroxy-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSYSMEJHJXRXIB-OKBOKOAFSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.828 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.56 |
| Compound Name | Kravanhin A |
| Prediction Hob Swissadme | 0.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4446280000000007 |
| Inchi | InChI=1S/C20H28O4/c1-18(2)13-10-15(22)20(4)12(19(13,3)8-7-14(18)21)6-5-11-9-16(23)24-17(11)20/h9,12-14,17,21H,5-8,10H2,1-4H3/t12-,13+,14+,17+,19-,20-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC(=O)[C@]3([C@@H]2CCC4=CC(=O)O[C@@H]43)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Kravanh (Plant) Rel Props:Source_db:npass_chem_all