Methylswertianin
PubChem CID: 5281653
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| Compound Synonyms | Methylswertianin, 22172-17-4, Swertiaperennin, 1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one, 1,8-Dihydroxy-2,6-dimethoxyxanthen-9-one, 2-O-Methylswertianin, Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy-, BRN 1351740, 5-18-05-00186 (Beilstein Handbook Reference), 1,8-Dihydroxy-2,6-dimethoxyxanthone, Swertiaperenin, 9H-Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy-, CHEBI:1228, CHEMBL3704820, SCHEMBL18240046, DTXSID50176709, BDBM174836, HY-N1995, 1,8-dihydroxy-3,7-dimethoxyxanthone, AKOS016013391, AC-34321, DA-75503, 1,8-dihydroxy-2,6-dimethoxy-xanthen-9-one, CS-0018316, US9114126, 2027BA2, AA-504/21125002, Q27105429 |
|---|---|
| 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 | COcccO)ccc6)occc6=O))cO)ccc6))OC |
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P54710 |
| Iupac Name | 1,8-dihydroxy-2,6-dimethoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| 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 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUECEVJMPDNNHT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.48 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.566 |
| Synonyms | 1,8-dihydroxy-3,7 dimethoxy-(7-o-methylswertianin) xanthone, 1,8-dihydroxy-3,7-dimethoxy-xanthone(7-o-methylswertianin), 1,8-dihydroxy-3,7-dimethoxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Methylswertianin |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -4.061214333333334 |
| Inchi | InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O |
| Nring | 3.0 |
| 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 Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Kochiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gentianopsis Paludosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Stillingia Sylvatica (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Swertia Chirata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Reference:ISBN:9788172361150 - 8. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Swertia Mussotii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Reference:ISBN:9788185042114