Volubilinin
PubChem CID: 44257340
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Volubilinin, LMPK12050371 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cOC))ccc6occc6=O))cccccc6))OC)))))))))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O11 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 |
| Inchi Key | BLIRHCSFBFMKSD-WGQWQVBVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | volubilinin, volubilinin (8-c-glucoside of tectorigenin-4'-methyl ether) |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | Volubilinin |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C23H24O11/c1-31-10-5-3-9(4-6-10)11-8-33-21-13(15(11)25)17(27)23(32-2)18(28)14(21)22-20(30)19(29)16(26)12(7-24)34-22/h3-6,8,12,16,19-20,22,24,26-30H,7H2,1-2H3/t12?,16-,19+,20?,22+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=C(C(=C(C(=C3C2=O)O)OC)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Volubilis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084