3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
PubChem CID: 10211337
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| Compound Synonyms | CHEMBL3103833 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | O42713, n.a. |
| Iupac Name | 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O17 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTECWQIXBMWRRR-QXHWVZJPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.159 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.428 |
| Synonyms | quercetin-3-diglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 626.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.0447149090909127 |
| Inchi | InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2/t14-,15-,17-,19+,20-,21-,22-,24-,26+,27+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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 | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hibiscus Rosa-Sinensis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Peltophorum Pterocarpum (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:ISBN:9788172362461 - 7. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:ISBN:9788172361150 - 8. Outgoing r'ship
FOUND_INto/from Prunus Dulcis (Plant) Rel Props:Reference:ISBN:9788172362461