Kravanhin B
PubChem CID: 71578893
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| Compound Synonyms | Kravanhin B, (3aS,3bS,5aS,9aS,9bR)-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,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione, CHEMBL2333381 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,3bS,5aS,9aS,9bR)-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 | 4.0 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLVNIBKSCAQVMP-ZHFSRMOBSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.597 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.291 |
| Compound Name | Kravanhin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3093342 |
| Inchi | InChI=1S/C20H28O3/c1-18(2)8-5-9-19(3)13-7-6-12-10-16(22)23-17(12)20(13,4)15(21)11-14(18)19/h10,13-14,17H,5-9,11H2,1-4H3/t13-,14+,17+,19-,20-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC(=O)[C@]3([C@@H]2CCC4=CC(=O)O[C@@H]43)C)(C)C |
| 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