[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,11-triacetyloxy-2,8-dihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl]methyl acetate

Details

• Internal ID: c1fe5e77-02ad-48b6-ae58-a40ce11a5285
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,11-triacetyloxy-2,8-dihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)O
• SMILES (Isomeric): CC(=O)OC[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)O
• InChI: InChI=1S/C29H40O12/c1-13-20(34)9-18(11-37-14(2)30)27(7)22(13)23(39-15(3)31)19-10-21(35)28(8)29(36,26(19,6)12-38-28)25(41-17(5)33)24(27)40-16(4)32/h18-20,22-25,34,36H,1,9-12H2,2-8H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29+/m1/s1
• InChI Key: VGSYKDLPCMQJET-WQBLWOOHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₁₂
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.25197671 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 0.00

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	96.01%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.47%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	93.41%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.03%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.78%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.22%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	90.15%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.00%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	89.44%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.57%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.03%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.20%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.63%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.57%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.15%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.53%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.15%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.13%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.49%	94.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.31%	93.04%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.04%	94.42%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.85%	92.29%

Plants that contains it

• Taxus baccata

Cross-Links

• PubChem: 162903906
• LOTUS: LTS0104210
• wikiData: Q105286034