4-[[5,7-Dihydroxy-2-methyl-2-(3-methylbut-2-enyl)-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID: 101062551
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CC=CCCC)C=CccO6)cC=O)CC)C)))ccc6O))CC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C))))))O))))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCC(CC2CCC3OCCCC3C2)CC1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[5,7-dihydroxy-2-methyl-2-(3-methylbut-2-enyl)-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(Cc2ccc3c(c2)C=CCO3)=CC1 |
| Inchi Key | PJXGKVDWZPNGBV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | sarothralen b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, CC=C(C)C, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 4-[[5,7-Dihydroxy-2-methyl-2-(3-methylbut-2-enyl)-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Exact Mass | 552.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.7 |
| 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 |
| Inchi | InChI=1S/C32H40O8/c1-15(2)10-12-32(9)13-11-18-25(35)19(26(36)21(28(18)40-32)23(33)16(3)4)14-20-27(37)22(24(34)17(5)6)30(39)31(7,8)29(20)38/h10-11,13,16-17,35-38H,12,14H2,1-9H3 |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)CC=C(C)C)C(=O)C(C)C)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10746884