Ajugamarin F4
PubChem CID: 14356990
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ajugamarin F4, HY-N10822, CS-0636983 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCCC3C2CCCC32CC2)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC[C@@H]C=O)O[C@H]C=CC=O)OC5)))))C[C@@]C)[C@H]C)C[C@@H][C@@][C@@H]6CCC[C@]6CO3)))))))COC=O)C)))))OC=O)C)))))))))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CC(CCC2CCCC3C2CCCC32CO2)CO1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H42O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(CCC2CCCC3C2CCCC32CO2)CO1 |
| Inchi Key | LJHYCABROUGORR-DUWLCKCXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | ajugamarin f4 |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, COC(C)=O, C[C@@]1(C)CO1 |
| Compound Name | Ajugamarin F4 |
| Exact Mass | 534.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 534.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H42O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h12,17-18,22-24H,7-11,13-16H2,1-6H3/t17-,18+,22-,23+,24-,27-,28-,29-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Parviflora (Plant) Rel Props:Reference:ISBN:9770972795006