Villosone
PubChem CID: 44257404
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| Compound Synonyms | Villosone, LMPK12060029 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2C(C)C3CCC4CCCC4C3CC12 |
| Np Classifier Class | Methyl xanthones |
| Deep Smiles | COcccccc6OC))))oc=O)cc6c=O)cco6)cCCOc5cc9O)))))C=C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2C(O)C3CCC4OCCC4C3OC12 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H18O8 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2c(=O)c3ccc4c(c3oc12)CCO4 |
| Inchi Key | NNRGXPSSXAAPIW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | villosone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Villosone |
| Exact Mass | 422.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 422.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H18O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,24H,1,6H2,2-4H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Villosa (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788172363178; ISBN:9788185042084