10-Deoxygeniposidic acid
PubChem CID: 443353
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| Compound Synonyms | 10-Deoxygeniposidic acid, (1S,4aS,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,7aS)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylic acid, C11672, CHEBI:695, (1S,4aS,7aS)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylic acid, (1S,4aS,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, Q27105330, 27741-00-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| 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]6C=CC5))C))))C=O)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 | 586.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4aS,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O9 |
| Scaffold Graph Node Bond Level | C1=CC2C(C=COC2OC2CCCCO2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOKQPTUPMSNUAF-OGJQONSISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6875 |
| Logs | -1.239 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.4 |
| Synonyms | deoxygeniposidic acid |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | 10-Deoxygeniposidic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 358.34 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.4764770000000003 |
| Inchi | InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)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 Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 4. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Scyphiphora Hydrophyllacea (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all