[5-(Deca-2,4-dienoyloxymethyl)-3,3a,4,5,6,8,10a-heptahydroxy-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate

Details

• Internal ID: 0653e256-f4d5-4f9e-8ef1-388f2607d233
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: [5-(deca-2,4-dienoyloxymethyl)-3,3a,4,5,6,8,10a-heptahydroxy-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate
• SMILES (Canonical): CCCCCC=CC=CC(=O)OCC1(C(C2C(C(CC(C2(C3CC(C(C3(C1O)O)O)C)O)C)(C(=C)C)O)OC(=O)C4=CC=CC=C4)O)O
• SMILES (Isomeric): CCCCCC=CC=CC(=O)OCC1(C(C2C(C(CC(C2(C3CC(C(C3(C1O)O)O)C)O)C)(C(=C)C)O)OC(=O)C4=CC=CC=C4)O)O
• InChI: InChI=1S/C37H52O11/c1-6-7-8-9-10-11-15-18-27(38)47-21-35(44)30(40)28-31(48-32(41)25-16-13-12-14-17-25)34(43,22(2)3)20-24(5)36(28,45)26-19-23(4)29(39)37(26,46)33(35)42/h10-18,23-24,26,28-31,33,39-40,42-46H,2,6-9,19-21H2,1,3-5H3
• InChI Key: RAPRQAJGDAZICI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₂O₁₁
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.35096247 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 3.60

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
CHEMBL221	P23219	Cyclooxygenase-1	99.75%	90.17%
CHEMBL2581	P07339	Cathepsin D	98.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.45%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	97.44%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.77%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.08%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.50%	96.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.39%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	89.23%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.78%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.49%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.20%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.20%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	85.47%	98.03%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.46%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.80%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.54%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.30%	99.23%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.78%	96.00%
CHEMBL5028	O14672	ADAM10	83.61%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.78%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.61%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.31%	98.75%

Plants that contains it

• Daphne genkwa

Cross-Links

• PubChem: 163010815
• LOTUS: LTS0234674
• wikiData: Q105232802