Puerarin xyloside
PubChem CID: 21550576
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| Compound Synonyms | Puerarin xyloside, CHEBI:80896, (1S)-1,5-anhydro-1-[3-(4-hydroxyphenyl)-4-oxo-7-(alpha-D-xylopyranosyloxy)-4H-1-benzopyran-8-yl]-D-glucitol, 3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one, (1S)-1,5-anhydro-1-(3-(4-hydroxyphenyl)-4-oxo-7-(alpha-D-xylopyranosyloxy)-4H-1-benzopyran-8-yl)-D-glucitol, 3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-7-((2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one, C17057, Q27151394 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C1CCC(CC1CCCCC1)C2C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))cccccc6occc6=O))cccccc6))O))))))))))))O[C@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C1CCC(OC1CCCCO1)C2C1CCCCO1 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O13 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c(C3CCCCO3)c(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAAXIGQVODQJOV-PXYOAQHISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.839 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.329 |
| Synonyms | puerarin xyloside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cO[C@H](C)OC, coc |
| Compound Name | Puerarin xyloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 548.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.626671143589745 |
| Inchi | InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C(C3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| 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