Acetylharpagide
PubChem CID: 9978650
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8-O-Acetylharpagide, 6926-14-3, 8-Acetylharpagide, Acetylharpagide, 8-?O-?Acetylharpagide, CHEMBL523290, (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 acetate, [(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] acetate, 8-OAc-harpagide, 8--cetylharpagide, MLS002473158, MEGxp0_000602, ACon1_000486, HY-N0757R, CHEBI:228846, DTXSID101346466, HMS2198M04, 8-?O-?Acetylharpagide (Standard), HY-N0757, BDBM50250347, s9474, AKOS030530356, FA73988, NCGC00169032-01, NCGC00169032-03, AC-34969, BS-17945, DA-70385, SMR001397250, 8-Acetylharpagide, >=85% (LC/MS-ELSD), CS-0009785, (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,5H,6H,7AH-CYCLOPENTA[C]PYRAN-7-YL ACETATE, NCGC00169032-03_C17H26O11_(1S,4aS,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)OC=O)C)))C[C@H]5O)))))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P19821, P84022 |
| 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] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O11 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAFTUQNGDROXEZ-XBDCZORHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.775 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.933 |
| Synonyms | acetyl-harpagide |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO, CO[C@H](C)O[C@H]1CCC=CO1 |
| Compound Name | Acetylharpagide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 406.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.3348808000000006 |
| Inchi | InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1 |
| Smiles | CC(=O)O[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)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ajuga Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ajuga Remota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ajuga Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dryopteris Championii (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Plagiomnium Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279