CID 162920385

Details

• Internal ID: a75b466b-9105-41d7-8c7b-b5c374450272
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1=CC(=O)C2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C
• SMILES (Isomeric): CC1=CC(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)COC=C4)(CCCC2(C)C)C
• InChI: InChI=1S/C20H28O3/c1-14-12-15(21)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(23-20)10-11-22-13-19/h10-12,16H,5-9,13H2,1-4H3/t16-,18-,19-,20+/m0/s1
• InChI Key: JPRSLSQJXKYAEE-FRYIKTPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.20

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.72%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.03%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.59%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.88%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.52%	93.99%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.04%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%

Plants that contains it

• Solidago canadensis

Cross-Links

• PubChem: 162920385
• LOTUS: LTS0077235
• wikiData: Q105133101