Swertinin
PubChem CID: 5491517
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| Compound Synonyms | Swertinin, ZZ59ZHM9K7, 25991-81-5, Xanthen-9-one, 6,8-dihydroxy-1,2-dimethoxy-, 6,8-DIHYDROXY-1,2-DIMETHOXY-9H-XANTHEN-9-ONE, CHEMBL5287329, DTXSID40948896, 9H-XANTHEN-9-ONE, 6,8-DIHYDROXY-1,2-DIMETHOXY-, 6,8-dihydroxy-1,2-dimethoxyxanthen-9-one, UNII-ZZ59ZHM9K7, DTXCID401377109, BDBM50611836 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Methyl xanthones, Plant xanthones |
| Deep Smiles | COccOC))cccc6c=O)cco6)cccc6O)))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dihydroxy-1,2-dimethoxyxanthen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | BEPQKAFKFDCXTR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | swartinin, swertinin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Swertinin |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| 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/C15H12O6/c1-19-10-4-3-9-13(15(10)20-2)14(18)12-8(17)5-7(16)6-11(12)21-9/h3-6,16-17H,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O)OC |
| 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 Swertia Chirayita (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084