Ventilone B
PubChem CID: 76326825
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | VENTILONE B, 10-hydroxy-4-methoxy-8-methyl-(2)benzofuro(6,5-f)(1,3)benzodioxole-5,9-dione, 10-hydroxy-4-methoxy-8-methyl-[2]benzofuro[6,5-f][1,3]benzodioxole-5,9-dione, CHEMBL2269917 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCC2C(C)C2CC3CCCC3CC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COcccC=O)ccC6=O))coc5C)))))))ccc6OCO5)))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1C2COCC2C(O)C2CC3OCOC3CC12 |
| Classyfire Subclass | Furanonaphthodioxoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-4-methoxy-8-methyl-[2]benzofuro[6,5-f][1,3]benzodioxole-5,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O7 |
| Scaffold Graph Node Bond Level | O=C1c2cocc2C(=O)c2cc3c(cc21)OCO3 |
| Inchi Key | SWAYFTFGBCOVIO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 5-methylether (ventilone b), ventilone b |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cO, cOC, coc |
| Compound Name | Ventilone B |
| Exact Mass | 302.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 302.23 |
| 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/C15H10O7/c1-5-7-6(3-20-5)10(16)9-8(11(7)17)12(18)14-15(13(9)19-2)22-4-21-14/h3,18H,4H2,1-2H3 |
| Smiles | CC1=C2C(=CO1)C(=O)C3=C(C2=O)C(=C4C(=C3OC)OCO4)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Ventilago Maderaspatana (Plant) Rel Props:Reference:ISBN:9788185042138