[(2R,4Z,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-5-acetyloxyoxolan-2-yl] acetate

Details

• Internal ID: 14d84b27-35f3-45a2-b514-d9a131b6e013
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [(2R,4Z,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-5-acetyloxyoxolan-2-yl] acetate
• SMILES (Canonical): CC1CCC2(C(C1(C)CC=C3CC(OC3OC(=O)C)OC(=O)C)CCC=C2C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)C/C=C\3/C[C@H](O[C@@H]3OC(=O)C)OC(=O)C)CCC=C2C)C
• InChI: InChI=1S/C24H36O5/c1-15-8-7-9-20-23(15,5)12-10-16(2)24(20,6)13-11-19-14-21(27-17(3)25)29-22(19)28-18(4)26/h8,11,16,20-22H,7,9-10,12-14H2,1-6H3/b19-11-/t16-,20+,21+,22+,23+,24+/m1/s1
• InChI Key: ZREAIEZMYZQUFC-SGNOFQNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.25627424 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 5.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.17%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.14%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.13%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.91%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.64%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.27%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.25%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.26%	97.25%
CHEMBL5028	O14672	ADAM10	83.64%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.79%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.99%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%

Plants that contains it

• Linaria saxatilis

Cross-Links

• PubChem: 162860178
• LOTUS: LTS0222818
• wikiData: Q105381911