CID 101603219
PubChem CID: 101603219
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| Compound Synonyms | Cofaryloside, CHEBI:190037, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10S,13R,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCC2C1CCC13CCC(CCC21)C3 |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@@]6O)CC[C@H]C6)[C@@]C7)O)CO)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10S,13R,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O10 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3 |
| Inchi Key | VEZJUFUSLIUNOY-XTXOPGGVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cofaryloside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC(C)=O |
| Compound Name | CID 101603219 |
| Exact Mass | 514.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 514.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19-,20+,22-,23-,24+,25+,26-/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2(CC[C@H](C3)[C@](C4)(CO)O)O)C)C(=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 | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:ISBN:9788185042084