Sarothranol
PubChem CID: 9977173
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| Compound Synonyms | Sarothranol, 8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethylpyrano[3,2-g]chromen-6-one, 8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethylpyrano(3,2-g)chromen-6-one, CHEBI:187647, LMPK12112727, 149415-60-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cO)ccc6)OCC=C6))C)C)))))))))cccccc6)O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 |
| Inchi Key | PKBDGQRRPFRWSU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | sarothranol, sarothranol [8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-2h,6h-benzo[1,2-b_5,4-b]dipyran-6-one] |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Sarothranol |
| Exact Mass | 382.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| 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/C21H18O7/c1-21(2)7-6-11-14(28-21)9-15-16(17(11)24)18(25)20(26-3)19(27-15)10-4-5-12(22)13(23)8-10/h4-9,22-24H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145