3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-(2,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID: 21595104
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | C/C=CCccoccc6=O))cO)ccc6)O))CC=CC)C)))))))))cccO)ccc6O)))O)))))))))/CCC=CC)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-(2,4,5-trihydroxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | UFYZFUATQKAITD-VCHYOVAHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | artonin h |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cO, coc |
| Compound Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-(2,4,5-trihydroxyphenyl)chromen-4-one |
| Exact Mass | 506.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 506.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H34O7/c1-16(2)7-6-8-18(5)10-12-20-29(36)27-26(15-23(32)19(28(27)35)11-9-17(3)4)37-30(20)21-13-24(33)25(34)14-22(21)31/h7,9-10,13-15,31-35H,6,8,11-12H2,1-5H3/b18-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(OC2=C(C1=O)C(=C(C(=C2)O)CC=C(C)C)O)C3=CC(=C(C=C3O)O)O)/C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Rigidus (Plant) Rel Props:Reference:ISBN:9788185042145