7-O-(p-Hydroxy)benzoyltecomoside
PubChem CID: 158172
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| Compound Synonyms | 82564-10-1, 7-O-(p-Hydroxy)benzoyltecomoside, DTXSID401002786, Benzoic acid, 4-hydroxy-, 4-formyl-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methylcyclopenta(c)pyran-6-yl ester, (1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-, 4-Formyl-1-(hexopyranosyloxy)-4a-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl 4-hydroxybenzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCOC=C[C@@][C@H]6[C@@H]C)[C@H]C5)OC=O)cccccc6))O))))))))))O))C=O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(4aR,6S,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-6-yl] 4-hydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O12 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)c1ccccc1 |
| Inchi Key | AQYUONODPUSIMK-FVBWGQRHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 7-o-(p-hydroxy)-benzoyltecomoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC1CCC(C=O)=CO1, cC(=O)OC, cO |
| Compound Name | 7-O-(p-Hydroxy)benzoyltecomoside |
| Exact Mass | 496.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| 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 |
| Inchi | InChI=1S/C23H28O12/c1-10-14(33-20(30)11-2-4-13(26)5-3-11)6-23(31)12(7-24)9-32-21(16(10)23)35-22-19(29)18(28)17(27)15(8-25)34-22/h2-5,7,9-10,14-19,21-22,25-29,31H,6,8H2,1H3/t10-,14-,15+,16-,17+,18-,19+,21?,22-,23-/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@]2([C@@H]1C(OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)C4=CC=C(C=C4)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 Tecoma Capensis (Plant) Rel Props:Reference:ISBN:9788185042138