[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(2-methoxy-2-oxoethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (Z)-octadec-9-enoate

Details

• Internal ID: 28fb7445-e697-4996-beb1-5bd07a011df0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
• IUPAC Name: [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(2-methoxy-2-oxoethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (Z)-octadec-9-enoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCC(=O)OC12CC(C3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)CC(=O)OC)O)C
• SMILES (Isomeric): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CC(=O)OC)O)C
• InChI: InChI=1S/C40H62O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(41)47-39-26-29(3)40(45)31(35(39)37(39,4)5)24-30(25-34(42)46-6)27-38(44)32(40)23-28(2)36(38)43/h14-15,23-24,29,31-32,35,44-45H,7-13,16-22,25-27H2,1-6H3/b15-14-/t29-,31+,32-,35-,38-,39+,40-/m1/s1
• InChI Key: KYMNAVPTWOFTNE-GZYJPMFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₇
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.44955431 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 8.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	96.94%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.49%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.01%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	92.60%	98.03%
CHEMBL325	Q13547	Histone deacetylase 1	91.79%	95.92%
CHEMBL2996	Q05655	Protein kinase C delta	91.69%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	90.25%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.73%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.45%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.25%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.24%	97.09%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.21%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.80%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.21%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.70%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.50%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.06%	93.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.89%	82.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.65%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.21%	94.75%

Plants that contains it

• Euphorbia fischeri

Cross-Links

• PubChem: 162912385
• LOTUS: LTS0036663
• wikiData: Q105147785