Prepacifenol epoxide

Details

• Internal ID: 3c254b95-c256-4362-8886-6340ee660dbf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,1'S,2R,4R,4'S,5'S,6R,7S)-4,4'-dibromo-5'-chloro-5,5,5',7-tetramethylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-cyclohexane]-1'-ol
• InChI: InChI=1S/C15H21Br2ClO3/c1-11(2)14(5-7(16)12(3,18)6-8(14)19)13(4)9(20-13)10-15(11,17)21-10/h7-10,19H,5-6H2,1-4H3/t7-,8-,9+,10+,12-,13+,14-,15+/m0/s1
• InChI Key: AHEAISCIGHPMGI-WJZNTHCVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁Br₂ClO₃
• Molecular Weight: 444.60 g/mol
• Exact Mass: 443.95255 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• C17127

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	-	0.6456	64.56%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5743	57.43%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8928	89.28%
P-glycoprotein inhibitior	-	0.8862	88.62%
P-glycoprotein substrate	-	0.8838	88.38%
CYP3A4 substrate	+	0.6139	61.39%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	-	0.8068	80.68%
CYP2C9 inhibition	-	0.7231	72.31%
CYP2C19 inhibition	-	0.7155	71.55%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	-	0.7759	77.59%
CYP2C8 inhibition	-	0.7987	79.87%
CYP inhibitory promiscuity	-	0.8961	89.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7848	78.48%
Carcinogenicity (trinary)	Non-required	0.4832	48.32%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.8989	89.89%
Skin irritation	-	0.6628	66.28%
Skin corrosion	-	0.8946	89.46%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6661	66.61%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7037	70.37%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7656	76.56%
Acute Oral Toxicity (c)	III	0.5097	50.97%
Estrogen receptor binding	+	0.7178	71.78%
Androgen receptor binding	+	0.7054	70.54%
Thyroid receptor binding	+	0.6268	62.68%
Glucocorticoid receptor binding	+	0.6344	63.44%
Aromatase binding	+	0.7949	79.49%
PPAR gamma	+	0.5473	54.73%
Honey bee toxicity	-	0.6553	65.53%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9506	95.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	95.17%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.37%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.35%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	89.36%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.07%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.49%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.10%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.97%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.13%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.23%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.07%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.88%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.26%	98.75%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.01%	95.27%
CHEMBL2039	P27338	Monoamine oxidase B	80.01%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15385747
• LOTUS: LTS0229249
• wikiData: Q104912197