Biscognienyne A

Details

• Internal ID: c7ecbb10-1686-48b6-8c60-1da0f8bca595
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives
• IUPAC Name: (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
• InChI: InChI=1S/C16H22O3/c1-11(2)5-6-13-9-14(17)10-16(19,15(13)18)8-7-12(3)4/h7,9,14-15,17-19H,1,8,10H2,2-4H3/t14-,15-,16+/m1/s1
• InChI Key: XUCFPGHFHVYLOU-OAGGEKHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
• RefChem:120370
• CHEBI:216281

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9413	94.13%
Caco-2	-	0.5610	56.10%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6473	64.73%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8393	83.93%
P-glycoprotein inhibitior	-	0.9321	93.21%
P-glycoprotein substrate	-	0.7727	77.27%
CYP3A4 substrate	+	0.5116	51.16%
CYP2C9 substrate	-	0.7830	78.30%
CYP2D6 substrate	-	0.7917	79.17%
CYP3A4 inhibition	-	0.6735	67.35%
CYP2C9 inhibition	-	0.7230	72.30%
CYP2C19 inhibition	-	0.5617	56.17%
CYP2D6 inhibition	-	0.9020	90.20%
CYP1A2 inhibition	-	0.8676	86.76%
CYP2C8 inhibition	-	0.8031	80.31%
CYP inhibitory promiscuity	-	0.7155	71.55%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6415	64.15%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.5391	53.91%
Skin irritation	-	0.6067	60.67%
Skin corrosion	-	0.7857	78.57%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6855	68.55%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.5842	58.42%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5834	58.34%
Acute Oral Toxicity (c)	III	0.6127	61.27%
Estrogen receptor binding	-	0.5483	54.83%
Androgen receptor binding	-	0.7230	72.30%
Thyroid receptor binding	+	0.5345	53.45%
Glucocorticoid receptor binding	-	0.4638	46.38%
Aromatase binding	-	0.5216	52.16%
PPAR gamma	+	0.5470	54.70%
Honey bee toxicity	-	0.8141	81.41%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9151	91.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.14%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.41%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.63%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.37%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.33%	100.00%
CHEMBL4208	P20618	Proteasome component C5	85.32%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.58%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.78%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.52%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132942885
• LOTUS: LTS0147747
• wikiData: Q105342095