CID 163104185

Details

• Internal ID: cb7867f2-e0a0-4ea7-9e47-6f21a52ca8a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1C(=O)C(=C)C2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C
• SMILES (Isomeric): C[C@@H]1C(=O)C(=C)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)(CCCC2(C)C)C
• InChI: InChI=1S/C21H32O4/c1-13-16(23)14(2)21(10-9-20(25-21)11-15(22)24-12-20)19(5)8-6-7-18(3,4)17(13)19/h14-15,17,22H,1,6-12H2,2-5H3/t14-,15-,17+,19+,20-,21-/m1/s1
• InChI Key: GSOASJQMIBXDSF-XOEAVVOSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 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	95.94%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.09%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.51%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.71%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.52%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.01%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.40%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.03%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.66%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.58%	96.77%

Plants that contains it

• Leonurus japonicus

Cross-Links

• PubChem: 163104185
• LOTUS: LTS0129707
• wikiData: Q105017453