Lupinalbin B
PubChem CID: 14309761
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| Compound Synonyms | Lupinalbin B, 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-(1)benzofuro(2,3-b)chromen-11-one, 1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one, LMPK12160005, 98113-96-3 |
|---|---|
| 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)cccc6O))c=O)cco6)occ5cccc6)O)))))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2OC3CCCCC3C21 |
| Classyfire Subclass | Isoflavans |
| 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-2-(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 | NOYRXEKDLRHOOL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lupinalbin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Lupinalbin B |
| 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)3-5-11-13(22)8-15-17(18(11)23)19(24)16-12-6-4-10(21)7-14(12)25-20(16)26-15/h3-4,6-8,21-23H,5H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(O3)C=C(C=C4)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