Negundoin G
PubChem CID: 46229332
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| Compound Synonyms | NEGUNDOIN G, CHEMBL602034, (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-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 | 561.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXNXVJIOIKYEAC-QVYZQTIPSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.02 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.309 |
| Compound Name | Negundoin G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8622334000000005 |
| Inchi | InChI=1S/C20H30O3/c1-5-19(4)10-7-14-13(17(19)23)11-15(22)16-18(2,3)8-6-9-20(14,16)12-21/h5,11,14-16,21-22H,1,6-10,12H2,2-4H3/t14?,15-,16+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CCC2C(=C[C@H]([C@@H]3[C@@]2(CCCC3(C)C)CO)O)C1=O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all