7-Deoxyloganic acid
PubChem CID: 443322
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| Compound Synonyms | 7-Deoxyloganic acid, Deoxyloganic acid, 22487-36-1, bis-desoxydihydromonotropein, CHEBI:2260, (1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid, (1R,2S,6S,9S)-9-METHYL-2-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-3-OXABICYCLO[4.3.0]NON-4-ENE-5-CARBOXYLIC ACID, (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid, SZ67QWR9D3, 1,5,9-Epideoxyloganic acid, (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid, (1S,4aS,7S,7aR)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid, C11636, BISDEOXYDIHYDROMONOTROPEIN, SCHEMBL20572414, DTXSID40945163, AKOS040735291, Q19596786, (1S,4aS,7S,7aR)-1-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-4-carboxylic acid, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-7-METHYL-, (1S-(1.ALPHA.,4A.ALPHA.,7.ALPHA.,7A.ALPHA.))-, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A.ALPHA.,5,6,7,7A.ALPHA.-HEXAHYDRO-7.ALPHA.-METHYL- |
|---|---|
| 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]6[C@@H]C)CC5)))))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 | 536.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O9 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Inchi Key | DSXFHNSGLYXPNG-YDYVGBNJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 7-deoxyloganic acid(-bisdesoxydihydromonotropein) |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | 7-Deoxyloganic acid |
| Exact Mass | 360.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 360.36 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H24O9/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/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 |
| Smiles | C[C@H]1CC[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 |
| 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 Premna Mollissima (Plant) Rel Props:Reference:ISBN:9788185042114