Lupinalbin D
PubChem CID: 44260099
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lupinalbin D, 1,3,8-trihydroxy-7-(3-methylbut-2-enyl)-(1)benzofuro(2,3-b)chromen-11-one, 1,3,8-trihydroxy-7-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one, LMPK12160004, 98094-85-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC3CCCCC3C21 |
| Np Classifier Class | Coumaronochromones |
| Deep Smiles | CC=CCccO)cccc6occ5c=O)cco6)cccc6O)))O)))))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2OC3CCCCC3C21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,8-trihydroxy-7-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2oc3ccccc3c12 |
| Inchi Key | LYRCFNWWKHICBC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lupinalbin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Lupinalbin D |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| 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/C20H16O6/c1-9(2)3-4-11-13(22)6-5-12-16-18(24)17-14(23)7-10(21)8-15(17)25-20(16)26-19(11)12/h3,5-8,21-23H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC3=C2C(=O)C4=C(C=C(C=C4O3)O)O)O)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 Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729