Pacificin F

Details

• Internal ID: e28d68c9-b41b-4b39-85b2-08fa2e4ad37c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,2S,5E,9R,10S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
• InChI: InChI=1S/C20H34O2/c1-15-8-6-12-20(5,22)17-14-16(17)19(4,13-9-15)11-7-10-18(2,3)21/h7-8,10,16-17,21-22H,6,9,11-14H2,1-5H3/b10-7+,15-8+/t16-,17-,19-,20-/m0/s1
• InChI Key: IHSCKGWZAXSIOS-DULQZTKTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.62
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL481062

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8554	85.54%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4547	45.47%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8966	89.66%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6933	69.33%
P-glycoprotein inhibitior	-	0.8277	82.77%
P-glycoprotein substrate	-	0.7745	77.45%
CYP3A4 substrate	+	0.6058	60.58%
CYP2C9 substrate	-	0.5509	55.09%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	-	0.6805	68.05%
CYP2C9 inhibition	-	0.7806	78.06%
CYP2C19 inhibition	-	0.6857	68.57%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.6210	62.10%
CYP2C8 inhibition	+	0.4487	44.87%
CYP inhibitory promiscuity	-	0.7649	76.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6342	63.42%
Eye corrosion	-	0.9657	96.57%
Eye irritation	-	0.9142	91.42%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9587	95.87%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4140	41.40%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5835	58.35%
skin sensitisation	+	0.7061	70.61%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7059	70.59%
Acute Oral Toxicity (c)	III	0.8001	80.01%
Estrogen receptor binding	+	0.6140	61.40%
Androgen receptor binding	-	0.6696	66.96%
Thyroid receptor binding	+	0.7250	72.50%
Glucocorticoid receptor binding	+	0.6962	69.62%
Aromatase binding	-	0.5108	51.08%
PPAR gamma	-	0.6518	65.18%
Honey bee toxicity	-	0.8367	83.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9068	90.68%

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	99.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.49%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.71%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.24%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.12%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.32%	90.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.93%	96.61%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.85%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.33%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.42%	91.07%
CHEMBL240	Q12809	HERG	80.59%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21574267
• LOTUS: LTS0025318
• wikiData: Q105113232