Desmodin
PubChem CID: 13338925
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| Compound Synonyms | Desmodin, 7,21-dimethoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,18,20-heptaen-6-ol, 7,21-dimethoxy-17,17-dimethyl-3,12,16-trioxapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(13),4,6,8,14,18,20-heptaen-6-ol, CHEBI:140150, 56257-27-3, LMPK12070104 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccOCCC6Occ5cccc6)O))OC)))))))))))ccc6C=CCO6)C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1COC2CC3OCC4C5CCCCC5OC4C3CC2C1 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,21-dimethoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,18,20-heptaen-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O6 |
| Scaffold Graph Node Bond Level | C1=Cc2cc3c(cc2OC1)OCC1c2ccccc2OC31 |
| Inchi Key | CEAWIMABVSITMV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | desmodin |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC |
| Compound Name | Desmodin |
| Exact Mass | 382.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H22O6/c1-22(2)6-5-11-16(28-22)9-18-19(20(11)25-4)21-13(10-26-18)12-7-17(24-3)14(23)8-15(12)27-21/h5-9,13,21,23H,10H2,1-4H3 |
| Smiles | CC1(C=CC2=C(C3=C(C=C2O1)OCC4C3OC5=CC(=C(C=C45)OC)O)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042084