Eriocasin B, (rel)-
PubChem CID: 50901031
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| Compound Synonyms | Eriocasin B, (rel)-, CHEBI:70356, Eriocasin B, CHEMBL1641887, Q27138696 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(2R,4bR,7R,8aS,9S)-7,9-dihydroxy-4b,8,8-trimethyl-10-oxo-2,3,4,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KHXPUTCGVCTBNK-IBKORDLPSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.403 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.413 |
| Compound Name | Eriocasin B, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.148828 |
| Inchi | InChI=1S/C20H28O4/c1-11(10-21)12-5-6-14-13(9-12)16(23)17(24)18-19(2,3)15(22)7-8-20(14,18)4/h10,12,15,17-18,22,24H,1,5-9H2,2-4H3/t12-,15-,17-,18-,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1[C@@H](C(=O)C3=C2CC[C@H](C3)C(=C)C=O)O)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all