(2S)-2,3-Dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 90473423
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| Compound Synonyms | Artoflavanone, 55303-95-2, (2S)-2,3-Dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one, F9D6LGW9U7, DTXSID901108107, (2S)-7-METHOXY-6-(3-METHYLBUT-2-ENYL)-5-OXIDANYL-2-(3,4,5-TRIMETHOXYPHENYL)-2,3-DIHYDROCHROMEN-4-ONE, 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-2-(3,4,5-trimethoxyphenyl)-, (2S)-, 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-2-(3,4,5-trimethoxyphenyl)-, (S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccO[C@@H]CC=O)c6cc%10CC=CC)C)))))O)))))cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | ZRRIYQXQQBEZOK-KRWDZBQOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | artoflavanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | (2S)-2,3-Dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H28O7/c1-13(2)7-8-15-18(27-3)12-19-22(23(15)26)16(25)11-17(31-19)14-9-20(28-4)24(30-6)21(10-14)29-5/h7,9-10,12,17,26H,8,11H2,1-6H3/t17-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)OC)C |
| 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 Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279