(1R,3S)-5,9,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-6,7-dione
PubChem CID: 11109030
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3CC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | C[C@@H]O[C@H]C)ccC6)cO)ccc6O))C=CC=O)C6=O))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CCC2CC3COCCC3CC2C1O |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3S)-5,9,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-6,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O6 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cc3c(cc2C1=O)CCOC3 |
| Inchi Key | IEIMXTNIYANNRS-NTSWFWBYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ventiloquinone g |
| Esol Class | Soluble |
| Functional Groups | COC, O=C1C=C(O)ccC1=O, cO |
| Compound Name | (1R,3S)-5,9,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-6,7-dione |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| 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/C15H14O6/c1-5-3-7-10(6(2)21-5)15(20)11-8(16)4-9(17)14(19)12(11)13(7)18/h4-6,16,18,20H,3H2,1-2H3/t5-,6+/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H](O1)C)C(=C3C(=CC(=O)C(=O)C3=C2O)O)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 Maderaspatana (Plant) Rel Props:Reference:ISBN:9788185042138