6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one
PubChem CID: 5318656
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| Compound Synonyms | CHEMBL4450525 |
|---|---|
| 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)CC2C(CC3CCCCC3)CC3CCCCC3C12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | O=CCCOcc6cOCC)C)C=Cc6cc%10CccO)cC)ccc6O))C=O)C)))O)))))))O)))))))))))cccccc6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(CC3CCCCC3)CC3CCCOC3C12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O8 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c(Cc3ccccc3)cc3c(c21)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMESDDISZUDKEI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.397 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.816 |
| Synonyms | isorottlerin |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-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 | -6.235011515789474 |
| Inchi | InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-26(35)17-10-11-30(3,4)38-29(17)23-20(32)13-21(37-28(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(=C4C(=C2O)C=CC(O4)(C)C)C(=O)CC(O3)C5=CC=CC=C5)O |
| Nring | 5.0 |
| 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 Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:npass_chem_all