Lupinalbin C
PubChem CID: 14309762
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| Compound Synonyms | Lupinalbin C, 7,20-dihydroxy-17-(2-hydroxypropan-2-yl)-10,12,16-trioxapentacyclo(11.7.0.03,11.04,9.015,19)icosa-1(20),3(11),4(9),5,7,13,15(19)-heptaen-2-one, 7,20-dihydroxy-17-(2-hydroxypropan-2-yl)-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),3(11),4(9),5,7,13,15(19)-heptaen-2-one, LMPK12160002, 98094-86-1 |
|---|---|
| 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 | CC1C2CC3CCCC3CC2CC2CC3CCCCC3C21 |
| Np Classifier Class | Coumaronochromones |
| Deep Smiles | Occcccc6)occ5c=O)cco6)cccc6O))CCO5)CO)C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CC3CCOC3CC2OC2OC3CCCCC3C21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,20-dihydroxy-17-(2-hydroxypropan-2-yl)-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),3(11),4(9),5,7,13,15(19)-heptaen-2-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=c1c2cc3c(cc2oc2oc4ccccc4c12)OCC3 |
| Inchi Key | OUXVZUSNVCVRFP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | lupinalbin c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Lupinalbin C |
| 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)14-6-10-12(25-14)7-13-16(17(10)22)18(23)15-9-4-3-8(21)5-11(9)26-19(15)27-13/h3-5,7,14,21-22,24H,6H2,1-2H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)OC5=C4C=CC(=C5)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