Eriocasin D
PubChem CID: 50901033
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| Compound Synonyms | Eriocasin D, CHEBI:70358, ((1R,4S,4aS,4bR,7R,8aR,10S,10aR)-4,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl)methyl acetate, [(1R,4S,4aS,4bR,7R,8aR,10S,10aR)-4,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate, CHEMBL1641875, Q27138698 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,4S,4aS,4bR,7R,8aR,10S,10aR)-4,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYXIZWTUHCHPMV-HQNQHPRXSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -2.263 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.987 |
| Compound Name | Eriocasin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2727504000000005 |
| Inchi | InChI=1S/C22H32O6/c1-12(10-23)14-5-6-16-15(9-14)18(26)19(27)20-21(3,11-28-13(2)24)8-7-17(25)22(16,20)4/h10,14-17,19-20,25,27H,1,5-9,11H2,2-4H3/t14-,15-,16-,17+,19-,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1[C@@H](C(=O)[C@H]3[C@H]2CC[C@H](C3)C(=C)C=O)O)C)O)C |
| 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