CID 162861143

Details

• Internal ID: bd07cd13-8db0-4041-a39d-2e2bde4cf0b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• SMILES (Canonical): CC(=O)OC1CCC(C(C12COC(=O)C34C2C(CC(C3)C5(C4OC(=O)C)CO5)OC(=O)C)C=O)(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)[C@]5([C@H]4OC(=O)C)CO5)OC(=O)C)C=O)(C)C
• InChI: InChI=1S/C26H34O10/c1-13(28)34-17-8-16-9-24(21(36-15(3)30)26(16)12-33-26)20(17)25(11-32-22(24)31)18(10-27)23(4,5)7-6-19(25)35-14(2)29/h10,16-21H,6-9,11-12H2,1-5H3/t16-,17+,18-,19+,20-,21+,24+,25+,26+/m1/s1
• InChI Key: ZYEYLFZPRZFCCU-WKSFGSMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₁₀
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.21519728 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.61%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.65%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.19%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.79%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.73%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.69%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.96%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	86.56%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.54%	93.04%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.31%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.22%	97.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.99%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.80%	94.23%
CHEMBL5255	O00206	Toll-like receptor 4	83.19%	92.50%
CHEMBL5028	O14672	ADAM10	82.83%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.69%	89.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.17%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.66%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.95%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.81%	98.95%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.14%	95.69%

Plants that contains it

• Allium ampeloprasum
• Isodon shikokianus

Cross-Links

• PubChem: 162861143
• LOTUS: LTS0216227
• wikiData: Q105187172