Isoorientin 3',6''-di-O-glucoside
PubChem CID: 44257982
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| Compound Synonyms | Isoorientin 3',6''-di-O-glucoside, CHEBI:187289, LMPK12110545, 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 356.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCC(C3CCCC(CC4CCCCC4)C3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@@H]OCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))O)))))))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCC(C3CCCC(OC4CCCCO4)O3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H38O21 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccc(C3CCCC(OC4CCCCO4)O3)cc12 |
| Inchi Key | WEDAMVQQOSVTFX-WNYKRWPQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | isoorientin-3',6''-di-o-glucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)OC(C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Isoorientin 3',6''-di-O-glucoside |
| Exact Mass | 758.191 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.191 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 758.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H38O21/c33-6-15-19(38)22(41)26(45)30(50-15)49-13-3-8(1-2-9(13)35)12-4-10(36)17-14(48-12)5-11(37)18(21(17)40)29-25(44)24(43)28(47)32(52-29)53-31-27(46)23(42)20(39)16(7-34)51-31/h1-5,15-16,19-20,22-35,37-47H,6-7H2/t15?,16?,19-,20-,22+,23+,24-,25?,26?,27?,28+,29+,30-,31+,32?/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O |
| 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 Gentiana Pedicellata (Plant) Rel Props:Reference:ISBN:9788185042138