Pacificin J

Details

• Internal ID: a145b348-a93d-4a02-be93-0b109750bba0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (E)-5-[(1S,2R,5E,10S)-2,5-dimethyl-9-methylidene-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-3-en-2-ol
• SMILES (Canonical): CC1=CCCC(=C)C2CC2C(CC1)(C)CC=CC(C)(C)O
• SMILES (Isomeric): C/C/1=C\CCC(=C)[C@H]2C[C@@H]2[C@@](CC1)(C)C/C=C/C(C)(C)O
• InChI: InChI=1S/C20H32O/c1-15-8-6-9-16(2)17-14-18(17)20(5,13-10-15)12-7-11-19(3,4)21/h7-8,11,17-18,21H,2,6,9-10,12-14H2,1,3-5H3/b11-7+,15-8+/t17-,18+,20+/m1/s1
• InChI Key: SPKCOCUHKUVJLN-JHKFPMARSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O
• Molecular Weight: 288.50 g/mol
• Exact Mass: 288.245315640 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.50

Synonyms

• CHEMBL505032

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.43%	97.25%
CHEMBL240	Q12809	HERG	97.24%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.25%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	89.22%	97.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.02%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.01%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.85%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	83.47%	97.79%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.18%	90.93%
CHEMBL4208	P20618	Proteasome component C5	80.46%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21574271
• LOTUS: LTS0199161
• wikiData: Q105257427