Harpagoside
PubChem CID: 5281542
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| Compound Synonyms | Harpagoside, 19210-12-9, E-harpagoside, UNII-8KGS1DC5ZU, 8KGS1DC5ZU, EINECS 242-881-6, CHEBI:5625, [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate, (1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate, SMR001233395, Harpaside, (1S,4aS,5R,7S,7aS)-1,4a,5,6,7,7a-Hexahydro-4a,5-dihydroxy-7-methyl-7-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]cyclopenta[c]pyran-1-yl-ss-D-glucopyranoside, Harpagoside, [1S-[1a,4aa,5a,7a(E),7aa]]-1,4a,5,6,7,7a-Hexahydro-4a,5-dihydroxy-7-methyl-7-[(1-oxo-3-phenyl-2-propenyl)oxy]cyclopenta[c]pyran-1-yl-ss-D-glucopyranoside, E-Harpagoside, MFCD00017415, Harpagoside (Standard), Prestwick3_000988, BSPBio_001055, HARPAGOSIDE [WHO-DD], MLS002154086, MLS002473324, SCHEMBL893387, BPBio1_001161, CHEMBL516702, MEGxp0_000469, Harpagoside, analytical standard, ACon0_000056, ACon1_000134, HY-N0396R, DTXSID101032528, HMS2098E17, HMS2231N12, HY-N0396, s9171, AKOS015896715, CCG-269650, LMPR0102070010, MH08976, NCGC00179325-01, NCGC00179325-02, NCGC00179325-04, AC-34268, AS-56071, AB00513986, CS-0008931, NS00101087, C09783, H10494, EN300-7357122, BRD-K07996107-001-01-7, BRD-K07996107-001-03-3, Harpagoside, primary pharmaceutical reference standard, Q25099323, Harpagoside, European Pharmacopoeia (EP) Reference Standard, (1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate, (1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoate, (1S-(1alpha,4aalpha,5alpha,7alpha(E),7aalpha))-1,4a,5,6,7,7a-Hexahydro-4a,5-dihydroxy-7-methyl-7-((allyl-1-oxo-3-phenyl)oxy)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSIDE, (1S,4AS,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-4A,5-DIHYDROXY-7-METHYL-7-(((2E)-1-OXO-3-PHENYL-2-PROPENYL)OXY)CYCLOPENTA(C)PYRAN-1-YL, 242-881-6, beta-D-GLUCOPYRANOSIDE, (1S,4AS,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-4A,5-DIHYDROXY-7-METHYL-7-(((2E)-1-OXO-3-PHENYL-2-PROPENYL)OXY)CYCLOPENTA(C)PYRAN-1-YL |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q962Y6, Q96KQ7, P83916, O75496, n.a. |
| Iupac Name | [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C24H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVRQGMOSZKPBNS-FMHLWDFHSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.225 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.122 |
| Compound Name | Harpagoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.186413742857143 |
| Inchi | InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1 |
| Smiles | C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harpagophytum Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all