CID 11531613

Details

• Internal ID: f244cbf2-92b2-4393-9b54-b187a30e6abd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC(=O)OC1(C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)OC)C)(C)C)C
• SMILES (Isomeric): CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)OC)(CCCC2(C)C)C)C
• InChI: InChI=1S/C23H36O6/c1-15(24)28-21(5)17(25)12-16-19(2,3)8-7-9-20(16,4)23(21)11-10-22(29-23)13-18(26-6)27-14-22/h16,18H,7-14H2,1-6H3/t16-,18+,20-,21-,22+,23-/m0/s1
• InChI Key: GDSNRTJTRDXNIY-XHSACGBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₆
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.25118886 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 3.30

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	97.19%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.18%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.05%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.50%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.84%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.60%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.31%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.00%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.98%	97.09%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.26%	96.39%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.47%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.90%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	82.89%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.82%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.70%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.87%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.71%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.70%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%

Plants that contains it

• Leonurus japonicus

Cross-Links

• PubChem: 11531613
• LOTUS: LTS0267241
• wikiData: Q105006927