1,3,6-Trihydroxy-5-methoxyxanthone
PubChem CID: 5493675
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| Compound Synonyms | 1,3,6-trihydroxy-5-methoxyxanthone, 41357-84-0, 1,3,6-trihydroxy-5-methoxyxanthen-9-one, 1,3,6-Trihydroxy-5-methoxy-9H-xanthen-9-one, WY85NST58S, SCHEMBL22325399, CHEBI:174597, DTXSID101296443, HY-N10786, 1,3,6-trihydroxy-5-methoxy xanthone, AKOS040734939, FS-7795, DA-49017, 1,3,6-trihydroxy-5-methoxy-xanthen-9-one, CS-0636042, 9H-Xanthen-9-one, 1,3,6-trihydroxy-5-methoxy-, 5-METHOXY-1,3,6-TRIS(OXIDANYL)XANTHEN-9-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COccO)cccc6occcO)ccc6c%10=O)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Garcinia dulcis (mundu). 1,3,6-Trihydroxy-5-methoxyxanthone is found in fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,6-trihydroxy-5-methoxyxanthen-9-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | OIDDYVZHNYQRKQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1,3,6-Trihydroxy-5-methoxyxanthone, 1,3,6-trihydroxy-5-methoxyxanthone |
| Substituent Name | Xanthone, Chromone, Methoxyphenol, Resorcinol, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Polyol, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 1,3,6-Trihydroxy-5-methoxyxanthone |
| Kingdom | Organic compounds |
| Exact Mass | 274.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 274.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H10O6/c1-19-14-8(16)3-2-7-12(18)11-9(17)4-6(15)5-10(11)20-13(7)14/h2-5,15-17H,1H3 |
| Smiles | COC1=C(C=CC2=C1OC3=CC(=CC(=C3C2=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Canscora Alata (Plant) Rel Props:Reference:ISBN:9770972795006