[(1R,4R,5R,6S,9R,10S,12S,14S)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2Z,4E)-deca-2,4-dienoate

Details

• Internal ID: 522c5b51-6054-4c82-a02a-f41b08346178
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: [(1R,4R,5R,6S,9R,10S,12S,14S)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2Z,4E)-deca-2,4-dienoate
• SMILES (Canonical): CCCCCC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)COC(=O)C)O)O)C
• SMILES (Isomeric): CCCCC/C=C/C=C\C(=O)O[C@@H]1C(=C[C@]23[C@]1([C@H](C(=C[C@@H](C2=O)[C@@H]4[C@@H](C4(C)C)C[C@@H]3C)COC(=O)C)O)O)C
• InChI: InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13-/t20-,23+,24-,26+,27-,29+,31+,32+/m0/s1
• InChI Key: SYXKKJDQNXPUSI-OYDNDYNYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₇
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30870374 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 4.30

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
CHEMBL2996	Q05655	Protein kinase C delta	99.50%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.48%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.99%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.35%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.18%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.49%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	93.90%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.39%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.38%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	89.38%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.61%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.56%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.58%	82.69%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.28%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.19%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.72%	96.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.78%	82.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.65%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.43%	97.21%
CHEMBL5255	O00206	Toll-like receptor 4	82.16%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.85%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.42%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.58%	95.89%

Plants that contains it

• Euphorbia rigida

Cross-Links

• PubChem: 163015722
• LOTUS: LTS0166349
• wikiData: Q105263848