Wightin
PubChem CID: 12444943
Connections displayed (default: 10).
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| Compound Synonyms | Wightin, SCHEMBL23728055, LMPK12111307, 4825-18-7, 5-hydroxy-2-(3-hydroxy-2-methoxyphenyl)-7,8-dimethoxychromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COccO)cccc6ccc=O)cco6)cOC))ccc6O)))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-2-methoxyphenyl)-7,8-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYWSNHKXAZICNY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.813 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.723 |
| Synonyms | wightin, wightin (5,3'-di-oh-7,8,2'-tri-meo flavone) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Wightin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5388778000000007 |
| Inchi | InChI=1S/C18H16O7/c1-22-14-8-12(21)15-11(20)7-13(25-18(15)17(14)24-3)9-5-4-6-10(19)16(9)23-2/h4-8,19,21H,1-3H3 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Atropurpurea (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Mitragyna Parvifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all