Exostemin
PubChem CID: 10471697
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| Compound Synonyms | Exostemin, 16281-62-2, 8-Hydroxy-5,7,4'-trimethoxy-4-phenylcoumarin, 8-hydroxy-5,7-dimethoxy-4-(4-methoxyphenyl)chromen-2-one, LMPK12100052, XE163788, 8-hydroxy-5,7-dimethoxy-4-( 4-methoxyphenyl)-coumarin, InChI=1/C18H16O6/c1-21-11-6-4-10(5-7-11)12-8-15(19)24-18-16(12)13(22-2)9-14(23-3)17(18)20/h4-9,20H,1-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C(C2CCCCC2)C1 |
| Np Classifier Class | Neoflavonoids |
| Deep Smiles | COcccccc6))ccc=O)occ6cOC))ccc6O))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCCCC2O1 |
| Classyfire Subclass | Neoflavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-5,7-dimethoxy-4-(4-methoxyphenyl)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccccc2o1 |
| Inchi Key | NBXASEHAOQMXCJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | exostemin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Exostemin |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| 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/C18H16O6/c1-21-11-6-4-10(5-7-11)12-8-15(19)24-18-16(12)13(22-2)9-14(23-3)17(18)20/h4-9,20H,1-3H3 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C(=CC(=C3O)OC)OC |
| 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 Chiococca Alba (Plant) Rel Props:Reference:ISBN:9788185042145