[(2S,3R)-3-hydroxy-4-[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] octanoate

Details

• Internal ID: 8d812d51-a187-4c83-8cc2-998aa176731d
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] octanoate
• SMILES (Canonical): CCCCCCCC(=O)OC(C)C(C)(C(=O)OC(C)C(C1=CC2=C(C(=C1)OC)OCO2)OC(=O)C(=CC)C)O
• SMILES (Isomeric): CCCCCCCC(=O)O[C@@H](C)[C@](C)(C(=O)O[C@@H](C)[C@@H](C1=CC2=C(C(=C1)OC)OCO2)OC(=O)/C(=C\C)/C)O
• InChI: InChI=1S/C29H42O10/c1-8-10-11-12-13-14-24(30)38-20(5)29(6,33)28(32)37-19(4)25(39-27(31)18(3)9-2)21-15-22(34-7)26-23(16-21)35-17-36-26/h9,15-16,19-20,25,33H,8,10-14,17H2,1-7H3/b18-9-/t19-,20-,25-,29+/m0/s1
• InChI Key: XUNRIPMOCLNINU-BOPPCVMBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₁₀
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.27779753 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 5.80

Synonyms

• 918785-00-9
• orb1943077
• HY-N12208
• DA-56101
• CS-0895446
• [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] octanoate

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.35%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.62%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.52%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.16%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	92.04%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	90.03%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.46%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.34%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.32%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.00%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.62%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.18%	97.21%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.07%	89.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.86%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.77%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.77%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.26%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.39%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.32%	89.50%

Plants that contains it

• Thapsia garganica

Cross-Links

• PubChem: 15946301
• LOTUS: LTS0076175
• wikiData: Q105342430