Pueraria glycoside
PubChem CID: 5748205
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| Compound Synonyms | 3'-Hydroxypuerarin, 117060-54-5, Pueraria glycoside, 3'-hydroxy Puerarin, 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, M7KVR1LSN0, 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one, 3-hydroxy Puerarin, 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-8-ss-D-glucopyranosyl-7-hydroxy-, 3-(3,4-Dihydroxyphenyl)-8-ss-D-glucopyranosyl-7-hydroxy-4H-1-benzopyran-4-one, 3'-Hydroxypuerarin, 8-C-Glucosyl-7,3',4'-trihydroxyisoflavone, NPI 031H, PG 1, MFCD20133902, UNII-M7KVR1LSN0, 3'-Hydroxypuerarin (Standard), SCHEMBL2399617, HY-N1980R, DTXSID20151700, GLXC-13714, HY-N1980, s3260, ZB1874, AKOS030573623, 3-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-7-hydroxy-4H-benzopyran-4-one, 1ST40255, AC-34570, DA-60264, MS-27710, PD087341, CS-0018300, (8-beta-d-glucopyranosyl-7-hydroxy-3-(3,4-dihydroxyphenyl)-4h-1-benzopyran-4-one), 3-(3,4-DIHYDROXYPHENYL)-8-.BETA.-D-GLUCOPYRANOSYL-7-HYDROXY-4H-1-BENZOPYRAN-4-ONE, 4H-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-7-hydroxy-, 4H-1-BENZOPYRAN-4-ONE, 3-(3,4-DIHYDROXYPHENYL)-8-.BETA.-D-GLUCOPYRANOSYL-7-HYDROXY- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6)O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O10 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GARZMRVWLORUSR-VPRICQMDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.633 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.361 |
| Synonyms | pueraria glycoside, pueraria glycosides |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | Pueraria glycoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| 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 |
| Esol | -1.9864976838709683 |
| Inchi | InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 5.0 |
| 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 Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all