Pongamoside C
PubChem CID: 44258691
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| Compound Synonyms | Pongamoside C, CHEBI:188331, LMPK12111584, 3-methoxy-2-phenyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyuro[2,3-h]chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CC(CC1CCCCC1)C1CCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]Occcc=O)cOC))coc6cc%10occ5)))))))cccccc6)))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CC(OC1CCCCO1)C1OCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-methoxy-2-phenyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[2,3-h]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H22O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c1cc(OC1CCCCO1)c1occc12 |
| Inchi Key | ADILGNQVWRXLRO-QJSLQCFLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pongamoside c |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Pongamoside C |
| Exact Mass | 470.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 470.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H22O10/c1-30-23-16(26)13-9-14(32-24-19(29)18(28)17(27)15(10-25)33-24)22-12(7-8-31-22)21(13)34-20(23)11-5-3-2-4-6-11/h2-9,15,17-19,24-25,27-29H,10H2,1H3/t15?,17-,18+,19?,24-/m1/s1 |
| Smiles | COC1=C(OC2=C3C=COC3=C(C=C2C1=O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C5=CC=CC=C5 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9770972795006