(1R,3S)-10-hydroxy-5,7-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-6,9-dione
PubChem CID: 11290102
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C2CC3CCCCC3CC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COC=CC=O)ccC6=O))cOC))ccc6O))[C@@H]C)O[C@H]C6)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isochromanequinones |
| Scaffold Graph Node Level | OC1CCC(O)C2CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3S)-10-hydroxy-5,7-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-6,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2cc3c(cc21)CCOC3 |
| Inchi Key | JEECYYPCVSQTBX-JGVFFNPUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ventiloquinone j |
| Esol Class | Soluble |
| Functional Groups | COC, COC1=CC(=O)ccC1=O, cO, cOC |
| Compound Name | (1R,3S)-10-hydroxy-5,7-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-6,9-dione |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)16(20)13-10(18)6-11(21-3)15(19)14(13)17(9)22-4/h6-8,20H,5H2,1-4H3/t7-,8+/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H](O1)C)C(=C3C(=O)C=C(C(=O)C3=C2OC)OC)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788185042138