Lupinalbin E
PubChem CID: 44260097
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| Compound Synonyms | Lupinalbin E, 16,18-dihydroxy-7-(2-hydroxypropan-2-yl)-6,11,13-trioxapentacyclo(10.8.0.02,10.05,9.014,19)icosa-1(12),2(10),3,5(9),14,16,18-heptaen-20-one, 16,18-dihydroxy-7-(2-hydroxypropan-2-yl)-6,11,13-trioxapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(12),2(10),3,5(9),14,16,18-heptaen-20-one, LMPK12160001, 98113-95-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC3C4CCCC4CCC3C21 |
| Np Classifier Class | Coumaronochromones |
| Deep Smiles | OcccO)ccc6)occc6=O))cco5)cCCOc5cc9))))CO)C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2OC3C4CCOC4CCC3C21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,18-dihydroxy-7-(2-hydroxypropan-2-yl)-6,11,13-trioxapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(12),2(10),3,5(9),14,16,18-heptaen-20-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2oc3c4c(ccc3c12)OCC4 |
| Inchi Key | YZFMCGFSQWFYCY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | lupinalbin e |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Lupinalbin E |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| 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/C20H16O7/c1-20(2,24)14-7-10-12(25-14)4-3-9-15-17(23)16-11(22)5-8(21)6-13(16)26-19(15)27-18(9)10/h3-6,14,21-22,24H,7H2,1-2H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=CC3=C2OC4=C3C(=O)C5=C(C=C(C=C5O4)O)O)O |
| 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