Depressoside
PubChem CID: 180722
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| Compound Synonyms | Depressoside, 96935-16-9, (2,3-dihydroxyphenyl) (1S,4aS,6S,7R,7aS)-6-[(2R,3R,4S,5S,6R)-6-[(2,3-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, (2,3-dihydroxyphenyl) (1S,4aS,6S,7R,7aS)-6-((2R,3R,4S,5S,6R)-6-((2,3-dihydroxybenzoyl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylate, 2,3-Dihydroxyphenyl (1S,4as,6S,7R,7as)-6-(((2R,3S,4S,5S,6S)-6-((2,3-dihydroxybenzoyloxy)methyl)-3,4,5-trihydroxyoxan-2-yl)oxy)-7-methyl-1-(((2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid, 2,3-Dihydroxyphenyl (1S,4as,6S,7R,7as)-6-{[(2R,3S,4S,5S,6S)-6-[(2,3-dihydroxybenzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7-methyl-1-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid, DTXSID90914248, 2,3-Dihydroxyphenyl 6-{[6-O-(2,3-dihydroxybenzoyl)hexopyranosyl]oxy}-1-(hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 321.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2CC3C(CC4CCCCC4)CCC(C(C)CC4CCCCC4)C3C2)C1)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H]C5)O[C@@H]O[C@H]COC=O)cccccc6O))O)))))))))[C@H][C@@H][C@H]6O))O))O))))))))))C=O)Occcccc6O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2CC3C(OC4CCCCO4)OCC(C(O)OC4CCCCC4)C3C2)O1)C1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2,3-dihydroxyphenyl) (1S,4aS,6S,7R,7aS)-6-[(2R,3R,4S,5S,6R)-6-[(2,3-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H42O20 |
| Scaffold Graph Node Bond Level | O=C(Oc1ccccc1)C1=COC(OC2CCCCO2)C2CC(OC3CCCC(COC(=O)c4ccccc4)O3)CC12 |
| Inchi Key | FQFLPXQDVYDGMN-ZJZBFNCMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | depressoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(=O)OC, cO, cOC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 |
| Compound Name | Depressoside |
| Exact Mass | 782.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.227 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 782.7 |
| 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/C35H42O20/c1-12-19(52-34-29(45)28(44)26(42)21(54-34)11-49-31(47)13-4-2-5-16(37)23(13)39)8-14-15(32(48)51-18-7-3-6-17(38)24(18)40)10-50-33(22(12)14)55-35-30(46)27(43)25(41)20(9-36)53-35/h2-7,10,12,14,19-22,25-30,33-46H,8-9,11H2,1H3/t12-,14+,19-,20+,21+,22+,25+,26+,27-,28-,29+,30+,33-,34+,35-/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC3=CC=CC(=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=C(C(=CC=C6)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Depressa (Plant) Rel Props:Reference:ISBN:9788185042138