Galloyloxypaeoniflorin
PubChem CID: 3036133
Connections displayed (default: 10).
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| Compound Synonyms | Galloyloxypaeoniflorin, Galloyl-oxypaeoniflorin, 145898-93-7, Galloyloxy-paeoniflorin, [(3S,5R,6S)-3-[[(1R)-5,7-dioxatricyclo[4.2.1.03,9]nona-3,6(9)-dien-1-yl]oxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyl)oxymethyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate, beta-D-Glucopyranoside, tetrahydro-5-hydroxy-5b(((4-hydroxybenzoyl)oxy)methyl)-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, 6-(3,4,5-trihydroxybenzoate), (1aR-(1aalpha,3beta,3aalpha,5alpha,5aalpha,5balpha))-, ((3S,5R,6S)-3-(((1R)-5,7-dioxatricyclo(4.2.1.03,9)nona-3,6(9)-dien-1-yl)oxy)-5,6-dihydroxy-4-methyl-1-((3,4,5-trihydroxycyclohex-2-ene-1-carbonyl)oxymethyl)-2-oxabicyclo(2.2.1)heptan-3-yl)methyl 2,3,4-trihydroxybenzoate, DTXSID20932713, (3-[(1H-3,4-Dioxacyclobuta[cd]pentalen-1a(2H)-yl)oxy]-5,6-dihydroxy-4-methyl-1-{[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyl)oxy]methyl}-2-oxabicyclo[2.2.1]heptan-3-yl)methyl 2,3,4-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,5R,6S)-3-[[(1R)-5,7-dioxatricyclo[4.2.1.03,9]nona-3,6(9)-dien-1-yl]oxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyl)oxymethyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C30H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRUKRWUTUBERIO-IFPUPTAISA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.877 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.453 |
| Compound Name | Galloyloxypaeoniflorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 648.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0470905217391302 |
| Inchi | InChI=1S/C30H32O16/c1-27-8-29(23(38)22(27)37,10-42-24(39)12-4-16(32)20(35)17(33)5-12)46-30(27,45-28-6-13-7-41-26(18(13)28)44-9-28)11-43-25(40)14-2-3-15(31)21(36)19(14)34/h2-4,7,12,17,20,22-23,31-38H,5-6,8-11H2,1H3/t12?,17?,20?,22-,23-,27?,28-,29?,30+/m0/s1 |
| Smiles | CC12CC([C@H]([C@@H]1O)O)(O[C@@]2(COC(=O)C3=C(C(=C(C=C3)O)O)O)O[C@]45CC6=COC(=C64)OC5)COC(=O)C7CC(C(C(=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients