(1S,4aR,7S)-4a-hydroxy-7-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
PubChem CID: 50990244
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | O=CC=COCC[C@]6O)CC[C@@H]5C))))))OCOCC)CCC6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aR,7S)-4a-hydroxy-7-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O8 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Inchi Key | QEPMZEDPTMKURV-ACUNFNRGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 5-deoxystansioside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC1CCC(C=O)=CO1 |
| Compound Name | (1S,4aR,7S)-4a-hydroxy-7-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde |
| Exact Mass | 344.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.36 |
| Gi Absorption | True |
| 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/C16H24O8/c1-7-3-4-16(21)9(5-17)6-22-14(10(7)16)24-15-13(20)12(19)11(18)8(2)23-15/h5-8,10-15,18-21H,3-4H2,1-2H3/t7-,8?,10?,11?,12?,13?,14-,15?,16-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2(C1[C@@H](OC=C2C=O)OC3C(C(C(C(O3)C)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tecoma Stans (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279