Oxypaeoniflora
PubChem CID: 21631105
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| Compound Synonyms | Oxypaeoniflorin, Oxypaeoniflora, 39011-91-1, UNII-3A7O4NBD5S, 3A7O4NBD5S, OXYPEONIFLORIN, NSC 258310, NSC-258310, J17.727J, [1aR-(1a?,2?,3a?,5?,5a?,5b?)]-Tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl-?-D-Glucopyranoside, 2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene ?-D-Glucopyranoside deriv., NSC 258310, Oxypaeoniflorin, Oxypeoniflorin, Oxypaeoniflorin (Standard), SCHEMBL4087053, CHEMBL4871716, HY-N0748R, CHEBI:132789, GLXC-14308, HY-N0748, MFCD00869478, AKOS040756009, CS-3645, [(1aR,2S,3aR,5R,5aR,5bS)-1a-(beta-D-glucopyranosyloxy)-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl 4-hydroxybenzoate, AC-34571, MS-29219, NS00093950, Q27256957, (((1AR)-3A.BETA.,5,5A.BETA.,5B-TETRAHYDRO-5.BETA.-HYDROXY-5B.BETA.-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2.ALPHA.,5-METHANO-3,4-DIOXA-1H-CYCLOBUTA(CD)PENTALEN)-1A.BETA.(2H)-YL).BETA.-D-GLUCOPYRANOSIDE, (((1AR)-3Abeta,5,5Abeta,5B-TETRAHYDRO-5beta-HYDROXY-5Bbeta-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2alpha,5-METHANO-3,4-DIOXA-1H-CYCLOBUTA(CD)PENTALEN)-1Abeta(2H)-YL)beta-D-GLUCOPYRANOSIDE, ((2S,3R,5R,6R,8S)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-6-HYDROXY-8-METHYL-9,10-DIOXATETRACYCLO(4.3.1.02,5.03,8)DEC-2-YL)METHYL 4-HYDROXYBENZOATE, ((2S,3R,5R,6R,8S)-3-(beta-D-GLUCOPYRANOSYLOXY)-6-HYDROXY-8-METHYL-9,10-DIOXATETRACYCLO(4.3.1.02,5.03,8)DEC-2-YL)METHYL 4-HYDROXYBENZOATE, .BETA.-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-TETRAHYDRO-5-HYDROXY-5B-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL, .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, (1AR-(1A.ALPHA.,2.BETA.,3A.ALPHA.,5.ALPHA.,5A.ALPHA.,5B.ALPHA.))-, [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate, beta-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-TETRAHYDRO-5-HYDROXY-5B-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL, 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, (1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha))- |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C23H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCHVXNVDFYXLIL-WRJNSLSBSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -3.337 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.345 |
| Compound Name | Oxypaeoniflora |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7135401428571442 |
| Inchi | InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Paeonia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all