Pacifidiene

Details

• Internal ID: a196ae64-5656-4569-b481-a543cf8863dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 3,8-dibromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodec-9-ene
• InChI: InChI=1S/C15H19Br2ClO/c1-9-5-6-15(17)12(2,3)14(9)7-10(16)13(4,18)8-11(14)19-15/h5-6,10-11H,1,7-8H2,2-4H3
• InChI Key: SCVKJKKRVLDQHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉Br₂ClO
• Molecular Weight: 410.57 g/mol
• Exact Mass: 409.94707 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.17
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 33880-92-1
• Pacifidiene
• CHEMBL1971874
• DTXSID20955467
• dibromo-chloro-trimethyl-methylene-[?]
• NSC-629927
• NCI60_009740
• 2,7-Dibromo-8-chloro-8,10,10-trimethyl-5-methylidene-2,5,7,8,9,9a-hexahydro-6H-2,5a-methano-1-benzoxepine
• 6H-2,5a-Methano-1-benzoxepin, 2,7-dibromo-8-chloro-2,5,7,8,9,9a-hexahydro-8,10,10-trimethyl-5-methylene-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6887	68.87%
Blood Brain Barrier	+	0.8021	80.21%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5991	59.91%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9196	91.96%
OATP1B3 inhibitior	+	0.9161	91.61%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9134	91.34%
P-glycoprotein inhibitior	-	0.9063	90.63%
P-glycoprotein substrate	-	0.8488	84.88%
CYP3A4 substrate	+	0.6080	60.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8211	82.11%
CYP3A4 inhibition	-	0.5595	55.95%
CYP2C9 inhibition	-	0.5854	58.54%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8998	89.98%
CYP1A2 inhibition	-	0.6096	60.96%
CYP2C8 inhibition	-	0.7659	76.59%
CYP inhibitory promiscuity	+	0.7121	71.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6823	68.23%
Carcinogenicity (trinary)	Non-required	0.5437	54.37%
Eye corrosion	-	0.9694	96.94%
Eye irritation	-	0.9444	94.44%
Skin irritation	-	0.6260	62.60%
Skin corrosion	-	0.8906	89.06%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6342	63.42%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5532	55.32%
skin sensitisation	+	0.4755	47.55%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.8314	83.14%
Acute Oral Toxicity (c)	III	0.4826	48.26%
Estrogen receptor binding	-	0.4783	47.83%
Androgen receptor binding	+	0.5907	59.07%
Thyroid receptor binding	-	0.5064	50.64%
Glucocorticoid receptor binding	+	0.6736	67.36%
Aromatase binding	-	0.4950	49.50%
PPAR gamma	-	0.6430	64.30%
Honey bee toxicity	-	0.7610	76.10%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	94.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.29%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.16%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.28%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.22%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.00%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.90%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.31%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	80.06%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 182147
• LOTUS: LTS0211988
• wikiData: Q82935089