(2S)-6-hydroxy-5,7,8-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 102004576
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| Compound Synonyms | (S)-6-Hydroxy-5,7,8-trimethoxy-2-phenylchroman-4-one, (2S)-6-hydroxy-5,7,8-trimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, HY-N3464, AKOS030632500, FS-9304, CS-0024308 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COccO[C@@H]CC=O)c6ccc%10OC)))O))OC))))))cccccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-6-hydroxy-5,7,8-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | CSVYPJWNGKLMJM-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isopedicin |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | (2S)-6-hydroxy-5,7,8-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| 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/C18H18O6/c1-21-15-13-11(19)9-12(10-7-5-4-6-8-10)24-16(13)18(23-3)17(22-2)14(15)20/h4-8,12,20H,9H2,1-3H3/t12-/m0/s1 |
| Smiles | COC1=C(C(=C(C2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)OC)OC)O |
| 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 Didymocarpus Pedicellatus (Plant) Rel Props:Reference:ISBN:9770972795006