Lupinalbin F
PubChem CID: 44260100
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| Compound Synonyms | Lupinalbin F, 1,3,8-trihydroxy-2,7-bis(3-methylbut-2-enyl)-(1)benzofuro(2,3-b)chromen-11-one, 1,3,8-trihydroxy-2,7-bis(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one, CHEBI:178576, LMPK12160006, 1,3,8-trihydroxy-2,7-bis(3-methylbut-2-enyl)-[1]benzouro[2,3-b]chromen-11-one, 121747-93-1 |
|---|---|
| Ghose Rule | False |
| 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)occ5cccc6CC=CC)C)))))O)))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2OC3CCCCC3C21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,8-trihydroxy-2,7-bis(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2oc3ccccc3c12 |
| Inchi Key | WNJJWUYKQKUQED-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | lupinalbin f |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Lupinalbin F |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Gi Absorption | False |
| 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/C25H24O6/c1-12(2)5-7-14-18(27)11-19-21(22(14)28)23(29)20-16-9-10-17(26)15(8-6-13(3)4)24(16)31-25(20)30-19/h5-6,9-11,26-28H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC3=C2C(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)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