5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one
PubChem CID: 15959353
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| Compound Synonyms | Isorhamnetin-3-O-.beta.-D-glucopyranoside, 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]C[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCC1 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O11 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCC2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACDZACLWASKTRT-VQGUZFFKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.581 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.543 |
| Synonyms | isorhamnetin-3-o-.beta.-d-glucopyranoside, isorhamnetin-3-o-beta-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.259426094117648 |
| Inchi | InChI=1S/C23H24O11/c1-32-14-4-9(2-3-12(14)26)22-23(20(30)17-13(27)6-11(25)7-15(17)33-22)34-16-5-10(8-24)18(28)21(31)19(16)29/h2-4,6-7,10,16,18-19,21,24-29,31H,5,8H2,1H3/t10-,16-,18-,19+,21+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O |
| Nring | 4.0 |
| 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 Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15621636 - 5. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Quercus Ilex (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145 - 11. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 12. Outgoing r'ship
FOUND_INto/from Taraxacum Campylodes (Plant) Rel Props:Reference:ISBN:9788185042145