Puerarin
PubChem CID: 5281807
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| Compound Synonyms | Puerarin, 3681-99-0, Kakonein, Puerarin 80 mm, CHEBI:8633, Daidzein 8-c-glucoside, Daidzein-8-C-glucoside, 7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one, NPI 031G, 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, PUERARIN [WHO-DD], NSC 380711, NSC-380711, 7,4'-Dihydroxy-8-C-glucosylisoflavone, BRN 0064198, Z9W8997416, 4-19-00-03200 (Beilstein Handbook Reference), 4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-, 8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Puerarin, analytical standard, 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one, (1S)-1,5-anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol, 4H-1-BENZOPYRAN-4-ONE, 8-.BETA.-D-GLUCOPYRANOSYL-7-HYDROXY-3-(4-HYDROXYPHENYL)-, AC1NQZ4N, 8-(beta-D-Glucopyranosyl)-4',7-dihydroxyisoflavone, MFCD00063399, UNII-Z9W8997416, (1S)-1,5-anhydro-1-(7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl)-D-glucitol, 7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)chromen-4-one, Puerarin (Standard), PUERARIN [INCI], 7,4'-dihydroxyisoflavone-8beta-glucopyranoside, SureCN8581666, A1H6W, MLS002473178, BIDD:ER0101, CHEMBL486386, SCHEMBL8581666, GTPL12553, HKEAFJYKMMKDOR-VPRICQMDSA-, HY-N0145R, DTXSID30958020, HKEAFJYKMMKDOR-VPRICQMDSA-N, HMS2198M10, Puerarin, >=98.0% (HPLC), 7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, HY-N0145, MSK40127, BDBM50129558, AKOS007930376, AKOS015965556, CS-6158, DB12290, KS-5191, MP08125, 1ST40127, AC-20294, SMR001397270, NS00018338, 4',7-DIHYDROXY-8-C-GLUCOSYLISOFLAVONE, BRD-K89048337-001-06-9, Q63408673, Z1494829516, 8-?-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, (1S)-1,5-Anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol, 4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-(9CI), InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| 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 | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., O89049, Q99685, P00915, P00918, P22748, P43166, O43570, P0DTD1 |
| Iupac Name | 7-hydroxy-3-(4-hydroxyphenyl)-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 |
| Target Id | NPT955, NPT949 |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O9 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKEAFJYKMMKDOR-VPRICQMDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.924 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.707 |
| Synonyms | puerarin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | Puerarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| 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 | -2.126835066666667 |
| Inchi | InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 |
| Smiles | C1=CC(=CC=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 |
| Nring | 4.0 |
| 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 Astragalus Wiedemannianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bertya Dimerostigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20183820 - 5. Outgoing r'ship
FOUND_INto/from Delphinium Barbeyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pueraria Lobata (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pueraria Thomsonii (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21648202 - 11. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients