8,12,16-Trioxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,9,14,18,20-octaene-7,17-dione
PubChem CID: 85976174
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3C(CC2C1)CC1CC2CC(C)CCC2CC13 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6)cco5)cccc6)ccc=O)o6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3C(CC2O1)OC1CC2OC(O)CCC2CC13 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,12,16-trioxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,9,14,18,20-octaene-7,17-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H8O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)oc1cc2oc(=O)ccc2cc13 |
| Inchi Key | AWAIQKLPNLKRRV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | lasioerin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, coc |
| Compound Name | 8,12,16-Trioxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,9,14,18,20-octaene-7,17-dione |
| Exact Mass | 304.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.3 |
| 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/C18H8O5/c19-17-3-1-9-5-11-12-6-10-2-4-18(20)23-14(10)8-16(12)21-15(11)7-13(9)22-17/h1-8H |
| Smiles | C1=CC(=O)OC2=CC3=C(C=C21)C4=C(O3)C=C5C(=C4)C=CC(=O)O5 |
| 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 Gnidia Glauca (Plant) Rel Props:Reference:ISBN:9788185042084