Lupinol C
PubChem CID: 24094131
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| Compound Synonyms | Lupinol C, 135905-53-2, MEGxp0_000743, FS-9465 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC3CCCCC3C21 |
| Np Classifier Class | Coumaronochromones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)[C@@][C@H]O6)Occ5cccc6)O))))))))O))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2OC3CCCCC3C21 |
| Classyfire Subclass | Coumaronochromones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5aS,10bR)-1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC2Oc3ccccc3C12 |
| Inchi Key | BGGHUJKZYHZOPN-PMACEKPBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lupinol c |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, cC(C)=O, cO, cO[C@H](C)Oc |
| Compound Name | Lupinol C |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)23)18(24)20(25)12-6-4-10(21)7-14(12)26-19(20)27-15/h3-4,6-8,19,21-23,25H,5H2,1-2H3/t19-,20-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)O[C@H]3[C@@](C2=O)(C4=C(O3)C=C(C=C4)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:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Lupinus Luteus (Plant) Rel Props:Reference:ISBN:9788172362461