Harpagide
PubChem CID: 93045
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| Compound Synonyms | Harpagide, 6926-08-5, OF59XHX7SR, EINECS 230-050-0, UNII-OF59XHX7SR, Harpagide (90%), (1S-(1A,4AA,5A,7A,7A))-1,4A,5,6,7,7A-HEXAHYDRO-4A,5,7-TRIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL BETA-D-GLUCOPYRANOSIDE, Harpagide (Standard), (1S,4aS,5R,7S,7aR)-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-4a,5,7-triol, CHEMBL464889, SCHEMBL1425414, HY-N0397R, DTXSID30988983, HY-N0397, s9132, AKOS032428101, CCG-268210, AC-34269, CS-0008932, Q27285626, Z3248256991, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-1,4a,5,6,7,7a-Hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta(c)pyran-1-yl beta-D-glucopyranoside, 230-050-0 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., P12821 |
| Iupac Name | (1S,4aS,5R,7S,7aR)-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-4a,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C15H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUWSHXDEJOOIND-YYDKPPGPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.38 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.458 |
| Compound Name | Harpagide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 364.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.15914860000000003 |
| Inchi | InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/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)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Centaurea Cyanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cordyline Australis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dryopteris Championii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Harpagophytum Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Plagiomnium Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Plantago Hostifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Wigandia Urens (Plant) Rel Props:Source_db:npass_chem_all