Eriocatisin A
PubChem CID: 50900940
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| Compound Synonyms | Eriocatisin A, CHEBI:70355, Q27138695 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,4S,5R,9R,10S,12R,14R,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BYVWPVXIWCZURJ-PVXVYBLXSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Eriocatisin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2110566000000014 |
| Inchi | InChI=1S/C22H32O5/c1-12-14-8-16-21(4)7-5-6-20(3,11-27-13(2)23)15(21)10-18(25)22(16,19(12)26)17(24)9-14/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17-,19-,20+,21-,22+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CC(=O)[C@]34[C@H]2C[C@H](C[C@H]3O)C(=C)[C@H]4O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients