[(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4,12-diacetyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

Details

• Internal ID: d203f5e0-89a0-4dc1-acbf-a86a5d3ea3f6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: [(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4,12-diacetyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• SMILES (Canonical): CC(=O)OC1C(C(C23C(C(CC(C2(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C=CC5=CC=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@H]([C@]([C@@]23[C@@H]([C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)/C=C/C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)O
• InChI: InChI=1S/C35H40O11/c1-20(36)42-27-28(39)34(6,41)35-29(43-21(2)37)24(32(3,4)46-35)19-25(44-26(38)18-17-22-13-9-7-10-14-22)33(35,5)30(27)45-31(40)23-15-11-8-12-16-23/h7-18,24-25,27-30,39,41H,19H2,1-6H3/b18-17+/t24-,25+,27-,28+,29-,30+,33-,34+,35-/m1/s1
• InChI Key: TXFGQQCHKBHRQF-UJWWHINYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₀O₁₁
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.25706209 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 3.70

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.54%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.29%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.18%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.08%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.42%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.08%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.61%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.91%	96.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.60%	81.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.88%	85.14%
CHEMBL5028	O14672	ADAM10	87.52%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.84%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.30%	99.23%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.97%	89.44%
CHEMBL340	P08684	Cytochrome P450 3A4	83.85%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	83.84%	97.79%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.60%	94.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.34%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.20%	94.08%
CHEMBL4208	P20618	Proteasome component C5	83.12%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.74%	83.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.50%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10461752
• LOTUS: LTS0121156
• wikiData: Q105266707