4-hydroxy-9a,11a-dimethyl-7-oxo-1-{1-[5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl}-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9-yl acetate
AlkaPlorer ID: AK251242
Synonym: None
IUPAC Name: [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
Structure
SMILES: CC(=O)OC1CC(=O)C=C2CC(O)C3C4CCC(C(C)C5CC6(C)OC(C7=CC=CN=C7)(O5)OC6(C)C)C4(C)CCC3C21C
InChI: InChI=1S/C36H49NO7/c1-20(29-18-34(6)32(3,4)43-36(42-29,44-34)22-9-8-14-37-19-22)25-10-11-26-31-27(12-13-33(25,26)5)35(7)23(16-28(31)40)15-24(39)17-30(35)41-21(2)38/h8-9,14-15,19-20,25-31,40H,10-13,16-18H2,1-7H3
InChIKey: UIYKJWQTWIRMPB-UHFFFAOYSA-N
Reference
Egostanoids from Petunia inflata
PubChem CID: 162910696
LOTUS: LTS0159645
COCONUT: CNP0179518
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Petunia integrifolia | Petunia | Solanaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 607.788
TPSA？: 104.18000000000002
MolLogP？: 5.861500000000007
Number of H-Donors: 1
Number of H-Acceptors: 8
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|