Kravanhin D
PubChem CID: 71718232
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| Compound Synonyms | Kravanhin D, CHEMBL2333383, 1,1,4Abeta,8aalpha-tetramethyl-7-(2-hydroxyethyl)-8a-hydroxy-1,2,3,4,4a,4balpha,5,8,8a,9,10,10aalpha-dodecahydrophenanthrene-9-one, 1,1,4Abeta,8aalpha-tetramethyl-7-(2-hydroxyethyl)-8I+--hydroxy-1,2,3,4,4a,4balpha,5,8,8a,9,10,10aalpha-dodecahydrophenanthrene-9-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS,4bR,8aS,10aS)-8-hydroxy-7-(2-hydroxyethyl)-1,1,4a,8a-tetramethyl-2,3,4,4b,5,8,10,10a-octahydrophenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTDOLCHRZYHEBZ-KCDHOOEKSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.753 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.762 |
| Compound Name | Kravanhin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5849326000000006 |
| Inchi | InChI=1S/C20H32O3/c1-18(2)9-5-10-19(3)14-7-6-13(8-11-21)17(23)20(14,4)16(22)12-15(18)19/h6,14-15,17,21,23H,5,7-12H2,1-4H3/t14-,15+,17?,19-,20-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC(=O)[C@]3([C@@H]2CC=C(C3O)CCO)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Kravanh (Plant) Rel Props:Source_db:npass_chem_all