CID 71579374

Details

• Internal ID: 6a3f2428-9908-4d95-9faa-59cf4491b71e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• SMILES (Canonical): CC1CC(C2C(CCCC2(C13CCC4(O3)CC(=O)OC4)C)(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4(O3)CC(=O)OC4)(CCCC2(C)C)C)O
• InChI: InChI=1S/C20H32O4/c1-13-10-14(21)16-17(2,3)6-5-7-18(16,4)20(13)9-8-19(24-20)11-15(22)23-12-19/h13-14,16,21H,5-12H2,1-4H3/t13-,14-,16+,18+,19+,20-/m1/s1
• InChI Key: LANSFGIUBQOYBY-AUDZOWGFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.60

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	96.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.76%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.27%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.30%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.25%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.46%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.92%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.32%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	86.72%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.71%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.45%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.36%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.29%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	83.52%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.09%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.97%	92.94%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.85%	86.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.33%	93.04%

Plants that contains it

• Vitex trifolia

Cross-Links

• PubChem: 71579374
• LOTUS: LTS0183432
• wikiData: Q105148771