Ajugamarin L2
PubChem CID: 6442458
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| Compound Synonyms | Ajugamarin L2, 124961-67-7, [(4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate, AKOS040736095, DA-60862 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCCC3C2CCCC32CC2)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | C/C=C/C=O)OC[C@@][C@@H]O)C[C@H][C@][C@H]6CCCC%10CO3)))))))C)CCC=CC=O)OC5))))))))C))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CC(CCC2CCCC3C2CCCC32CO2)CO1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H36O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(CCC2CCCC3C2CCCC32CO2)CO1 |
| Inchi Key | OPIBUIPAAPHGEN-ZRBKXSIYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ajugacumbin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC1(C)CO1, CC1=CC(=O)OC1, CO |
| Compound Name | Ajugamarin L2 |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H36O6/c1-5-16(2)22(28)30-15-25-19(7-6-9-24(25)14-31-24)23(4,17(3)11-20(25)26)10-8-18-12-21(27)29-13-18/h5,12,17,19-20,26H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24?,25+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCCC13CO3)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC4=CC(=O)OC4 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Macrosperma (Plant) Rel Props:Reference:ISBN:9788185042145