Coumestan
PubChem CID: 638309
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Coumestan, 479-12-9, Benzofurano(3',2':3,4)coumarin, 6H-[1]benzofuro[3,2-c]chromen-6-one, (1)Benzoxolo(3,2-c)chromen-6-one, UNII-MT103Z562V, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, MT103Z562V, [1]benzofuro[3,2-c]chromen-6-one, CHEBI:72578, DTXSID30197316, (1)benzofuro(3,2-c)chromen-6-one, [1]benzoxolo[3,2-c]chromen-6-one, 6H-(1)benzofuro(3,2-c)chromen-6-one, 6H-benzofuro[3,2-c][1]benzopyran-6-one, Benzofurocoumarin, SCHEMBL15864245, DTXCID40119807, Q2608767 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=cocccccc6cc%10cccccc6o9 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1]benzofuro[3,2-c]chromen-6-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H8O3 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Inchi Key | JBIZUYWOIKFETJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, Benzofurano(3',2':3,4)coumarin, (1)Benzoxolo(3,2-c)chromen-6-one, coumestan |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, coc |
| Compound Name | Coumestan |
| Kingdom | Organic compounds |
| Exact Mass | 236.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H |
| Smiles | C1=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumestans |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11440079 - 2. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21052940 - 3. Outgoing r'ship
FOUND_INto/from Sphagneticola Calendulacea (Plant) Rel Props:Reference:ISBN:9788190595216