Plocamenol B

Details

• Internal ID: 2c5ac43a-c4f4-4979-876d-f91a4629c9c9
• Taxonomy: Organohalogen compounds > Halohydrins > Chlorohydrins
• IUPAC Name: (E,2R,6R,7S)-1,8-dibromo-7-chloro-3,7-dimethyloct-3-ene-2,6-diol
• SMILES (Canonical): CC(=CCC(C(C)(CBr)Cl)O)C(CBr)O
• SMILES (Isomeric): C/C(=C\C[C@H]([C@@](C)(CBr)Cl)O)/[C@H](CBr)O
• InChI: InChI=1S/C10H17Br2ClO2/c1-7(8(14)5-11)3-4-9(15)10(2,13)6-12/h3,8-9,14-15H,4-6H2,1-2H3/b7-3+/t8-,9+,10+/m0/s1
• InChI Key: IUOFNEYPSNEOOA-OISDZULVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇Br₂ClO₂
• Molecular Weight: 364.50 g/mol
• Exact Mass: 363.92633 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• (E,2R,6R,7S)-1,8-dibromo-7-chloro-3,7-dimethyloct-3-ene-2,6-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6584	65.84%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9191	91.91%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8062	80.62%
P-glycoprotein inhibitior	-	0.9592	95.92%
P-glycoprotein substrate	-	0.9088	90.88%
CYP3A4 substrate	-	0.5356	53.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7343	73.43%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.7330	73.30%
CYP2C19 inhibition	-	0.6288	62.88%
CYP2D6 inhibition	-	0.8697	86.97%
CYP1A2 inhibition	-	0.7970	79.70%
CYP2C8 inhibition	-	0.9307	93.07%
CYP inhibitory promiscuity	-	0.7985	79.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5421	54.21%
Carcinogenicity (trinary)	Non-required	0.5468	54.68%
Eye corrosion	-	0.8492	84.92%
Eye irritation	-	0.7659	76.59%
Skin irritation	-	0.6715	67.15%
Skin corrosion	-	0.8709	87.09%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6094	60.94%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.7534	75.34%
skin sensitisation	+	0.5860	58.60%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.4642	46.42%
Acute Oral Toxicity (c)	III	0.6849	68.49%
Estrogen receptor binding	-	0.7267	72.67%
Androgen receptor binding	-	0.9220	92.20%
Thyroid receptor binding	+	0.6352	63.52%
Glucocorticoid receptor binding	+	0.5627	56.27%
Aromatase binding	-	0.7544	75.44%
PPAR gamma	-	0.6807	68.07%
Honey bee toxicity	-	0.7276	72.76%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9371	93.71%

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	94.64%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.74%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.03%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.18%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.65%	97.29%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.61%	92.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.53%	94.45%

Plants that contains it

• Ajuga taiwanensis
• Cinnamomum subavenium

Cross-Links

• PubChem: 11783461
• LOTUS: LTS0174748
• wikiData: Q104968020