Heliosin
PubChem CID: 5491920
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| Compound Synonyms | Heliosin, Quercetin 3-digalactoside, 72746-38-4, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(E)-2,3,4,5-tetrahydroxy-6-[(E)-2,3,4,5,6-pentahydroxyhex-3-enoxy]hex-3-enoxy]chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 308.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCC/C=C/CCOCC/C=C/CCOccoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))O))O))/O))O)))))O))O))/O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(E)-2,3,4,5-tetrahydroxy-6-[(E)-2,3,4,5,6-pentahydroxyhex-3-enoxy]hex-3-enoxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O17 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIAVRJHHAWLZNB-RLPYSRNMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2962962962962963 |
| Logs | -0.12 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.598 |
| Synonyms | heliosin, quercetin-3-digalactoside |
| Esol Class | Soluble |
| Functional Groups | C/C(O)=C(/C)O, CO, COC, c=O, cO, cOC, coc |
| Compound Name | Heliosin |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.1510149090909136 |
| Inchi | InChI=1S/C27H30O17/c28-6-15(33)21(37)22(38)16(34)7-42-8-17(35)23(39)24(40)18(36)9-43-27-25(41)20-14(32)4-11(29)5-19(20)44-26(27)10-1-2-12(30)13(31)3-10/h1-5,15-18,28-40H,6-9H2/b22-21+,24-23+ |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(/C(=C(/C(COCC(/C(=C(/C(CO)O)\O)/O)O)O)\O)/O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all