isoorientin 2''-O-glucoside
PubChem CID: 9986192
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| Compound Synonyms | Meloside L, 55196-48-0, isoorientin 2''-O-glucoside, isoorientin 2''-glucopyranoside, CHEBI:131779, 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, Isoorientin 2''-O-glucopyranoside, (1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-2-O-beta-D-glucopyranosyl-D-glucitol, (1S)-1,5-anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl)-2-O-beta-D-glucopyranosyl-D-glucitol, 6-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, isoorientin 2''-glucoside, DTXSID901310776, Isoorientin 2a(2)a(2)-O-glucoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))ccO)cccc6O))c=O)cco6)cccccc6)O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O16 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWAZWXOCSOFIPS-FASGCTRLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.622 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.441 |
| Synonyms | 6c-diglucosylluteolin(meloside l), isoorientin-2''-glucoside, isoorientin-2''-o-glucoside, meloside l |
| Esol Class | Soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, c=O, cO, coc |
| Compound Name | isoorientin 2''-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| 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 | -1.9106790372093057 |
| Inchi | InChI=1S/C27H30O16/c28-6-15-20(35)23(38)26(43-27-24(39)22(37)19(34)16(7-29)42-27)25(41-15)18-12(33)5-14-17(21(18)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 Cucumis Melo (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Dianthus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all