CID 24721095
PubChem CID: 24721095
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| Compound Synonyms | Gardenoside, 24512-62-7, MSK181207, s3293, MG10445, (1R,4aR,7S,7aR)-methyl 7-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, Gardenoside(1R,4aR,7S,7aR)-methyl 7-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
|---|---|
| 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@H][C@@H]6[C@]O)CO))C=C5)))))C=O)OC))))))))[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 | 649.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H24O11 |
| Scaffold Graph Node Bond Level | C1=CC2C=COC(OC3CCCCO3)C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJMPAUZQVRGFRE-ZYEJEXACSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7058823529411765 |
| Logs | -1.025 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.447 |
| Synonyms | gardenoside |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CO, COC(=O)C1=CO[C@H](O[C@@H](C)OC)CC1 |
| Compound Name | CID 24721095 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.18078160000000076 |
| Inchi | InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17+/m0/s1 |
| Smiles | COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 Gardenia Angusta (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Gardenia Collinsae (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Gardenia Florida (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gardenia Gummifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Gardenia Imperialis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Gardenia Latifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Gardenia Lucida (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Gardenia Resinifera (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Gardenia Thailandica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Gardenia Turgida (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Gardenia Urvillei (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Solanum Jasminoides (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Reference: