Agnuside
PubChem CID: 442416
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| Compound Synonyms | Agnuside, 11027-63-7, Agnoside, Buddlejoside A, (-)-Buddlejoside A, UNII-JB24Q0OT9G, JB24Q0OT9G, CHEBI:2515, DTXSID10149191, Agnusid, AGNUSIDE (USP-RS), AGNUSIDE [USP-RS], [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate, ((1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-7-yl)methyl 4-hydroxybenzoate, [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate, Agnuside (Standard), SCHEMBL382107, CHEMBL483223, MEGxp0_000767, DTXCID9071682, ACon1_000039, HY-N2518R, GLACGTLACKLUJX-QNAXTHAFSA-N, HY-N2518, MFCD00210471, AKOS015896848, MA08289, NCGC00168851-01, NCGC00168851-03, AS-79164, DA-60846, CS-0022789, NS00094617, C09765, BRD-K25132901-001-01-5, Q16826128, .BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL, .BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL, (1.ALPHA.,4A.ALPHA.,5.ALPHA.,7A.ALPHA.)-, [(1S,4aR,5S,7aS)-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate, beta-D-GLUCOPYRANOSIDE, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL, beta-D-GLUCOPYRANOSIDE, 1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL, (1alpha,4Aalpha,5alpha,7Aalpha)- |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C22H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLACGTLACKLUJX-QNAXTHAFSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.176 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.277 |
| Compound Name | Agnuside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6799672545454554 |
| Inchi | InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all