Jasamplexoside C
PubChem CID: 101644267
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| Compound Synonyms | Jasamplexoside C, CS-0203876 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 383.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1C(CC(C)CCCC2CCCCC2)CCCC1CC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OC/C=C[C@@H]OC=C[C@H]6CC=O)OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(CC(O)OCCC2C(CC(O)OCCC3CCCCC3)CCOC2OC2CCCCO2)CCOC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (4S,5Z,6S)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H54O25 |
| Scaffold Graph Node Bond Level | C=C1C(CC(=O)OCC=C2C(CC(=O)OCCc3ccccc3)C=COC2OC2CCCCO2)C=COC1OC1CCCCO1 |
| Inchi Key | TWSGITCUZJZFOR-GAUATEHSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | jasamplexoside c |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO |
| Compound Name | Jasamplexoside C |
| Exact Mass | 958.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.295 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 958.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H54O25/c1-58-37(56)23-16-62-39(66-41-35(54)33(52)31(50)27(14-44)64-41)19(5-8-43)21(23)12-30(49)61-10-7-20-22(13-29(48)60-9-6-18-3-4-25(46)26(47)11-18)24(38(57)59-2)17-63-40(20)67-42-36(55)34(53)32(51)28(15-45)65-42/h3-5,7,11,16-17,21-22,27-28,31-36,39-47,50-55H,6,8-10,12-15H2,1-2H3/b19-5-,20-7+/t21-,22-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H](/C(=C\CO)/[C@@H]1CC(=O)OC/C=C/2\[C@@H](C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)CC(=O)OCCC4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Elongatum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145