Pinselin
PubChem CID: 5377796
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| Compound Synonyms | Pinselin, 476-53-9, CASSIOLLIN, UNII-65E7H52E97, 9H-Xanthene-1-carboxylic acid, 2,8-dihydroxy-6-methyl-9-oxo-, methyl ester, 65E7H52E97, methyl 2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate, CHEBI:68229, DTXSID10197213, Methyl 2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate, CHEMBL4064859, DTXCID20119704, TWQNCGDOHUNFFU-UHFFFAOYSA-N, 2,8-DIHYDROXY-6-METHYL-9-OXO-9H-XANTHENE-1-CARBOXYLIC ACID METHYL ESTER, Q27136722, Methyl 2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate # |
|---|---|
| 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)ccO)cccc6c=O)cco6)cccc6O)))C |
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWQNCGDOHUNFFU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -4.144 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.574 |
| Synonyms | pinselin, pinselin (cassiollin) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(=O)OC, cO, coc |
| Compound Name | Pinselin |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -4.636158290909091 |
| Inchi | InChI=1S/C16H12O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,17-18H,1-2H3 |
| Smiles | CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)C(=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 Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042114