[(1S,2R,4S,5R,6S,7S,8S,9R)-4,5,8-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-2-carboxylate

Details

• Internal ID: 313ada2d-9974-4745-8f65-265219ed30b7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,4S,5R,6S,7S,8S,9R)-4,5,8-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-2-carboxylate
• SMILES (Canonical): CC1CC(C(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C5=CC=CC=N5)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C5=CC=CC=N5)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C34H39NO11/c1-19-16-26(42-20(2)36)28(44-22(4)38)33(18-41-31(40)25-14-10-11-15-35-25)29(45-30(39)23-12-8-7-9-13-23)27(43-21(3)37)24-17-34(19,33)46-32(24,5)6/h7-15,19,24,26-29H,16-18H2,1-6H3/t19-,24-,26+,27+,28+,29-,33+,34+/m1/s1
• InChI Key: BOSWOPWZUWOKCS-JENPMCLXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₉NO₁₁
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.25231106 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 4.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.15%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.96%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.94%	81.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.01%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.32%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.62%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.59%	94.08%
CHEMBL2996	Q05655	Protein kinase C delta	88.59%	97.79%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.01%	95.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.97%	93.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.07%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.87%	94.42%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.96%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.92%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.35%	96.67%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.05%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%
CHEMBL5028	O14672	ADAM10	80.77%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.34%	95.56%

Plants that contains it

• Artocarpus altilis
• Celastrus angulata

Cross-Links

• PubChem: 101630370
• LOTUS: LTS0142688
• wikiData: Q105191147