5-Hydroxy-8-[(2-hydroxy-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 5319166
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6)O))CccOC))cOC))ccc6OCCC6=O)))cccccc6))))))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(CC3CCCCC3)CCCC12 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-8-[(2-hydroxy-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c(Cc3ccccc3)cccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXQXXNMFWZSKBH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -4.293 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.393 |
| Synonyms | macrophyllin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 5-Hydroxy-8-[(2-hydroxy-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| 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 |
| Esol | -5.451702000000001 |
| Inchi | InChI=1S/C25H24O7/c1-29-16-10-9-15(18(26)12-16)11-17-23-21(22(28)25(31-3)24(17)30-2)19(27)13-20(32-23)14-7-5-4-6-8-14/h4-10,12,20,26,28H,11,13H2,1-3H3 |
| Smiles | COC1=CC(=C(C=C1)CC2=C3C(=C(C(=C2OC)OC)O)C(=O)CC(O3)C4=CC=CC=C4)O |
| Nring | 4.0 |
| 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 Maesa Macrophylla (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Uvaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients