Intricatinol
PubChem CID: 6439175
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| Compound Synonyms | Intricatinol, 124166-26-3, 4'-Methoxy-7,8-dihydroxyhomoisoflavone, (3E)-7,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one, 2,3-dihydro-6,7-dihydroxy-3-[(4-methoxyphenyl)methylene]-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-7,8-dihydroxy-3-((4-methoxyphenyl)methylene)-, (E)-, (3E)-7,8-dihydroxy-3-((4-methoxyphenyl)methylidene)chromen-4-one, 2,3-dihydro-6,7-dihydroxy-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-one, CHEMBL233805, (3E)-7,8-dihydroxy-3-[(4-methoxyphenyl)methylene]chroman-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CCC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | COcccccc6))/C=CCOccC6=O))cccc6O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)COC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3E)-7,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)COc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXIWIIHDWPBCIM-DHZHZOJOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.534 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.489 |
| Synonyms | intricatinol |
| Esol Class | Soluble |
| Functional Groups | c/C=C(C)C(c)=O, cO, cOC |
| Compound Name | Intricatinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5927591636363636 |
| Inchi | InChI=1S/C17H14O5/c1-21-12-4-2-10(3-5-12)8-11-9-22-17-13(15(11)19)6-7-14(18)16(17)20/h2-8,18,20H,9H2,1H3/b11-8+ |
| Smiles | COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C=CC(=C3O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hoffmannseggia Intricata (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all