Biscogniacid A

Details

• Internal ID: 4d09016c-c958-455d-bc54-3fee58788d7d
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: (3S)-3-hydroxy-3-methyl-2H-1-benzoxepine-7-carboxylic acid
• InChI: InChI=1S/C12H12O4/c1-12(15)5-4-8-6-9(11(13)14)2-3-10(8)16-7-12/h2-6,15H,7H2,1H3,(H,13,14)/t12-/m0/s1
• InChI Key: WIDNATKKQNWWNR-LBPRGKRZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL5181714

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.7137	71.37%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6777	67.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9593	95.93%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8385	83.85%
P-glycoprotein inhibitior	-	0.9669	96.69%
P-glycoprotein substrate	-	0.8348	83.48%
CYP3A4 substrate	-	0.6014	60.14%
CYP2C9 substrate	+	0.5976	59.76%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.8617	86.17%
CYP2C9 inhibition	-	0.8823	88.23%
CYP2C19 inhibition	-	0.8286	82.86%
CYP2D6 inhibition	-	0.8909	89.09%
CYP1A2 inhibition	-	0.6969	69.69%
CYP2C8 inhibition	-	0.6403	64.03%
CYP inhibitory promiscuity	-	0.9363	93.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5052	50.52%
Eye corrosion	-	0.9731	97.31%
Eye irritation	+	0.9441	94.41%
Skin irritation	-	0.6108	61.08%
Skin corrosion	-	0.8933	89.33%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8032	80.32%
Micronuclear	+	0.5755	57.55%
Hepatotoxicity	-	0.5699	56.99%
skin sensitisation	-	0.5873	58.73%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4904	49.04%
Acute Oral Toxicity (c)	III	0.5484	54.84%
Estrogen receptor binding	+	0.8251	82.51%
Androgen receptor binding	+	0.5551	55.51%
Thyroid receptor binding	-	0.6417	64.17%
Glucocorticoid receptor binding	-	0.5057	50.57%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6823	68.23%
Honey bee toxicity	-	0.9607	96.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6652	66.52%
Fish aquatic toxicity	+	0.8832	88.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	97.55%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.05%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.10%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.86%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.43%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.01%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.08%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.71%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.08%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.52%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132942884
• LOTUS: LTS0130434
• wikiData: Q105306150