10-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 12304392
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| Compound Synonyms | CHEMBL3596582 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CC1CCCCC1C2CC1CCCCC1 |
| Np Classifier Class | Flavanones |
| Deep Smiles | O=CCCOcc6cO)ccc6CccO)cC)ccc6O))C=O)C)))O)))))))OCC=C6))C)C)))))))))cccccc6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CC1CCCOC1C2CC1CCCCC1 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O8 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c1cc1c(c2Cc2ccccc2)OCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKTBFFHJRRKAMX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.063 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.984 |
| Synonyms | isoallorottlerin |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 10-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.581511515789475 |
| Inchi | InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-28-17(10-11-30(3,4)38-28)26(35)23-20(32)13-21(37-29(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3 |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C(C4=C2OC(CC4=O)C5=CC=CC=C5)O)C=CC(O3)(C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Pallidus (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients