Taccalonolide T

Details

• Internal ID: 7a6781b1-4e70-44d3-8f00-8192c387b49d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(1S,2R,3R,5R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24R,25R)-3,14,25-triacetyloxy-5,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-10-yl] 3-methylbutanoate
• SMILES (Canonical): CC1C=C2C(C3C1C4(C(CC5C(C4C3OC(=O)C)C(C(=O)C6(C5(C(C7C(C6)O7)OC(=O)CC(C)C)C)O)OC(=O)C)OC(=O)C)C)(C(C(=O)O2)(C)O)C
• SMILES (Isomeric): C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3OC(=O)C)[C@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)CC(C)C)C)O)OC(=O)C)OC(=O)C)C)([C@](C(=O)O2)(C)O)C
• InChI: InChI=1S/C39H52O14/c1-15(2)11-24(43)53-33-29-21(51-29)14-39(47)32(44)30(49-18(5)41)25-20(36(33,39)8)13-22(48-17(4)40)35(7)26-16(3)12-23-37(9,38(10,46)34(45)52-23)28(26)31(27(25)35)50-19(6)42/h12,15-16,20-22,25-31,33,46-47H,11,13-14H2,1-10H3/t16-,20+,21+,22+,25-,26+,27-,28+,29+,30-,31-,33+,35-,36+,37+,38-,39+/m1/s1
• InChI Key: KZLSRGBNLVIVQO-PKZSBVJESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₂O₁₄
• Molecular Weight: 744.80 g/mol
• Exact Mass: 744.33570633 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 3.10

Synonyms

• CHEMBL1821843
• SCHEMBL16273034

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
CHEMBL4040	P28482	MAP kinase ERK2	99.65%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.40%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.82%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.12%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.76%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.34%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.30%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	92.39%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	91.23%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.04%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.25%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.72%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	87.64%	98.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.87%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.51%	100.00%
CHEMBL4208	P20618	Proteasome component C5	85.38%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.05%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.02%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.86%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.37%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.47%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.28%	97.14%

Plants that contains it

• Arabidopsis thaliana
• Lemna aequinoctialis
• Lotus tenuis
• Populus tremula
• Tacca chantrieri

Cross-Links

• PubChem: 56658581
• NPASS: NPC267822
• ChEMBL: CHEMBL1821843
• LOTUS: LTS0037861
• wikiData: Q27078074