Isoorientin 7,3'-dimethyl ether
PubChem CID: 25002956
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| Compound Synonyms | CHEBI:131792, 74198-15-5, 7,3'-Di-O-methylisoorientin, Isoorientin 7,3'-dimethyl ether, (1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, (1S)-1,5-anhydro-1-(5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl)-D-glucitol, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, 6-b-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone, 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone, isoorientin 3',7-dimethyl ether, DTXSID501304206, Isoorientin 7,3a(2)-dimethyl ether, 7,3'-Dimethoxyluteolin-6-C-b-glucoside, 7,3'-Dimethoxyluteolin-6-C-I2-glucoside, 7,3'-Dimethoxyluteolin-6-C-b-D-glucoside, 7,3'-dimethoxyluteolin-6-C-beta-glucoside, 7,3'-Dimethoxyluteolin-6-C-I2-D-glucoside, 7,3'-dimethoxyluteolin-6-C-beta-D-glucoside, 7,3'-Dimethoxyluteolin-6-C-b-D-glucopyranoside, 7,3'-Dimethoxyluteolin-6-C-I2-D-glucopyranoside, 7,3'-dimethoxyluteolin-6-C-beta-D-glucopyranoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccccc6)OC)))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-[(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 |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCIFZANQIXZLGH-QJLVSEQISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.404 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.429 |
| Synonyms | isoorientin-7,3'-dimethyl ether, isoorientin-7,3'-dimethylether, isoorientin-7-3’-dimethyl ether |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | Isoorientin 7,3'-dimethyl ether |
| 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 | -2.629426094117648 |
| Inchi | InChI=1S/C23H24O11/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-15(33-12)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16-,19-,21+,22-,23+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[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 | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Saccharum Officinarum (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042114