CID 10044294
PubChem CID: 10044294
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| Compound Synonyms | Harpagide, 6926-08-5, (1S,4As,5R,7S)-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, (1S,4aS,5R,7S)-7-Methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5,6,7,7a-tetrahydrocyclopenta[c]pyran-4a,5,7(1H)-triol, CHEBI:228877, MFCD32901168, AKOS016009011, AS-56149, (2S,3R,4S,5S,6R)-2-{[(1S,4AS,5R,7S)-4A,5,7-TRIHYDROXY-7-METHYL-1H,5H,6H,7AH-CYCLOPENTA[C]PYRAN-1-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| 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@@]C6CC)O)C[C@H]5O)))))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,5R,7S)-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 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O10 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUWSHXDEJOOIND-ZATIHQEFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.206 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.273 |
| Synonyms | harpagide |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC=CO1 |
| Compound Name | CID 10044294 |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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(C1[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 |
| 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 Galeopsis Tetrahit (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Harpagophytum Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Stachys Palustris (Plant) Rel Props:Reference:ISBN:9780387706375 - 7. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Teucrium Scordium (Plant) Rel Props:Reference:ISBN:9780387706375