1,7-Dihydroxy-5-methoxycarbonyl-3-methylxanthone
PubChem CID: 129861792
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| Compound Synonyms | 1,7-dihydroxy-5-methoxycarbonyl-3-methylxanthone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Methyl xanthones |
| Deep Smiles | COC=O)cccO)ccc6occcC)ccc6c%10=O)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,8-dihydroxy-6-methyl-9-oxoxanthene-4-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | FMNORJDMOXUEDR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,7 dihydroxy-5-methoxycarbonyl-3-methylxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(=O)OC, cO, coc |
| Compound Name | 1,7-Dihydroxy-5-methoxycarbonyl-3-methylxanthone |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H12O6/c1-7-3-11(18)13-12(4-7)22-15-9(14(13)19)5-8(17)6-10(15)16(20)21-2/h3-6,17-18H,1-2H3 |
| Smiles | CC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3C(=O)OC)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Reference:ISBN:9770972795006