3-[6-[(2,2-Dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
PubChem CID: 71436710
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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 | CC1CCCC2CCC(CC3CCC3)C(C)C12 |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CCCCC=CO)CC=O)C=C6OCC)CC6=O))C)))))))CC=CC)C))))CCCCC4C)C))C=C)C)))))))))CC=O)O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCC(CC3CCC3)C(O)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H46O6 |
| Scaffold Graph Node Bond Level | O=C1CCOC2=C1C(=O)C(CC1CCC1)C=C2 |
| Inchi Key | WBNWUENFSUKWIT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | inophylloidic, inophylloidic 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-[6-[(2,2-Dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H46O6/c1-10-11-21(14-24(33)34)25-28-26(27(35)19(6)20(7)38-28)30(37)32(29(25)36,13-12-17(2)3)16-22-15-23(18(4)5)31(22,8)9/h12,19-23,36H,4,10-11,13-16H2,1-3,5-9H3,(H,33,34) |
| Smiles | CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC3CC(C3(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