3-[7-Hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
PubChem CID: 71436711
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC(C)C12 |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CCCCC=CO)CC=O)C=C6OCC)CC6=O))C)))))))CC=CC)C))))CCC=C)C))CCC=C)C)))))))))CC=O)O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCCC2OCCC(O)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H46O6 |
| Scaffold Graph Node Bond Level | O=C1CC=CC2=C1C(=O)CCO2 |
| Inchi Key | KIJUYUSCTWDZNB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | brasiliensic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC1=C(O)CC(=O)C2=C1OCCC2=O, CC=C(C)C |
| Compound Name | 3-[7-Hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid |
| Exact Mass | 526.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 526.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h14,21-24,36H,2,6,10-13,15-17H2,1,3-5,7-9H3,(H,33,34) |
| Smiles | CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC(CCC(=C)C)C(=C)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15474565