Sarolactone
PubChem CID: 5388708
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| Compound Synonyms | Sarolactone, NSC638204, NSC-638204 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | OcccOCC)C)C=Cc6cc%10cccccc6c=O)o%10)))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1OC2C3CCCOC3CCC2C2CCCCC12 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,11-dihydroxy-2,2-dimethylisochromeno[3,4-f]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O5 |
| Scaffold Graph Node Bond Level | O=c1oc2c3c(ccc2c2ccccc12)OCC=C3 |
| Inchi Key | OMSIAYZTDAHRCK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | sarolactone, sarolactone(2,2-dimethyl-3',7-dihydroxy-6-phenyl-2',5-chromenecarbolactone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Sarolactone |
| Exact Mass | 310.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.3 |
| 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/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-10-4-3-5-11(19)15(10)17(21)22-16(9)14/h3-8,19-20H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC(=O)C4=C3C=CC=C4O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145