CID 134715120

Details

• Internal ID: 1e8b7665-d701-4889-8a9c-2257595aa778
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• SMILES (Canonical): CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27-,28+,29?/m0/s1
• InChI Key: QVXFIBXCQCYPLP-ZYYUOBLKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₁₆
• Molecular Weight: 642.60 g/mol
• Exact Mass: 642.21598512 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -2.40

Synonyms

• 99132-95-3
• Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.80%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.79%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.32%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.20%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.95%	96.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.22%	81.11%
CHEMBL2996	Q05655	Protein kinase C delta	91.52%	97.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.41%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.83%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.20%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.88%	91.24%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.35%	89.34%
CHEMBL299	P17252	Protein kinase C alpha	89.16%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.60%	98.75%
CHEMBL5028	O14672	ADAM10	86.22%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.19%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.48%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.69%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.23%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.06%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.44%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.40%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	82.31%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.11%	99.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.91%	97.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.87%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.21%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.66%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.60%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.35%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.35%	92.50%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	80.29%	95.44%

Plants that contains it

• Brucea javanica

Cross-Links

• PubChem: 134715120
• LOTUS: LTS0080525
• wikiData: Q104397422