CID 163076817

Details

• Internal ID: 68fef328-4ab6-4652-a830-b1b01cf56117
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1C2C(CCCC2(C3(CCC4(O3)CC(OC4)OC)C(C1=O)C)C)(C)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@](CCCC2(C)C)([C@@]3(CC[C@]4(O3)C[C@@H](OC4)OC)[C@@H](C1=O)C)C
• InChI: InChI=1S/C22H36O4/c1-14-17(23)15(2)22(20(5)9-7-8-19(3,4)18(14)20)11-10-21(26-22)12-16(24-6)25-13-21/h14-16,18H,7-13H2,1-6H3/t14-,15-,16-,18+,20+,21+,22-/m1/s1
• InChI Key: UPPVCQPPDGQFKZ-KCWVLWEZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 4.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.01%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.03%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.62%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.32%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.79%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.72%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.96%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.74%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.30%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.13%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.28%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.10%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.32%	95.71%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.20%	97.50%

Plants that contains it

• Pseudodictamnus aucheri

Cross-Links

• PubChem: 163076817
• LOTUS: LTS0195228
• wikiData: Q105276935