Vinetorin
PubChem CID: 5384285
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| Compound Synonyms | vinetorin, 23460-01-7, NSC319946, 4-chloro-3,8-dihydroxy-6-methoxy-1-methylxanthen-9-one, XANTHONE 2, DTXSID00419512, CHEBI:144246, NSC-319946, 4-CHLORO-3,8-DIHYDROXY-6-METHOXY-1-METHYL-9H-XANTHEN-9-ONE |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-chloro-3,8-dihydroxy-6-methoxy-1-methylxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C15H11ClO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCCPQTCGPQONAG-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.008 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.989 |
| Compound Name | Vinetorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.03 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.884179533333333 |
| Inchi | InChI=1S/C15H11ClO5/c1-6-3-9(18)13(16)15-11(6)14(19)12-8(17)4-7(20-2)5-10(12)21-15/h3-5,17-18H,1-2H3 |
| Smiles | CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)Cl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients