Pacificanone B

Details

• Internal ID: 36f0905b-c791-4364-acda-7cea23e0e7e5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R,3S,4R,6S)-6-ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one
• InChI: InChI=1S/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3/b10-9+,13-11+/t14-,15+,16-,17-,18+,20+/m0/s1
• InChI Key: JSPPQWVTDRBUIB-BUQRBMCASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• (2R,3S,4R,6S)-6-Ethyl-3-hydroxy-3-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-2,4-dimethylcyclohexan-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7000	70.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6771	67.71%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9186	91.86%
OATP1B3 inhibitior	+	0.9726	97.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6614	66.14%
P-glycoprotein inhibitior	-	0.8447	84.47%
P-glycoprotein substrate	-	0.6477	64.77%
CYP3A4 substrate	+	0.5624	56.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.7643	76.43%
CYP2C9 inhibition	-	0.8423	84.23%
CYP2C19 inhibition	-	0.7751	77.51%
CYP2D6 inhibition	-	0.9199	91.99%
CYP1A2 inhibition	-	0.9140	91.40%
CYP2C8 inhibition	-	0.9117	91.17%
CYP inhibitory promiscuity	-	0.7838	78.38%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7313	73.13%
Carcinogenicity (trinary)	Non-required	0.5068	50.68%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9753	97.53%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6645	66.45%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.5037	50.37%
skin sensitisation	+	0.7682	76.82%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8492	84.92%
Acute Oral Toxicity (c)	III	0.6363	63.63%
Estrogen receptor binding	+	0.5377	53.77%
Androgen receptor binding	+	0.6491	64.91%
Thyroid receptor binding	+	0.6784	67.84%
Glucocorticoid receptor binding	-	0.4780	47.80%
Aromatase binding	-	0.5658	56.58%
PPAR gamma	+	0.5438	54.38%
Honey bee toxicity	-	0.8211	82.11%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9336	93.36%

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	97.61%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.90%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.45%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.11%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.46%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.17%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	84.14%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.13%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.01%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	81.21%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24861955
• LOTUS: LTS0135895
• wikiData: Q75067927