Brocaenol C

Details

• Internal ID: 8eea90c8-0267-46f6-92a6-6b3ddc5a7fe5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: methyl (5aS)-10,11-dihydroxy-4-methyl-1,5-dioxooxepino[4,3-b]chromene-5a-carboxylate
• InChI: InChI=1S/C16H12O8/c1-7-6-23-14(20)11-12(18)10-8(17)4-3-5-9(10)24-16(11,13(7)19)15(21)22-2/h3-6,17-18H,1-2H3/t16-/m0/s1
• InChI Key: BRCKHUUNFUINBT-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₈
• Molecular Weight: 332.26 g/mol
• Exact Mass: 332.05321734 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9482	94.82%
Caco-2	+	0.5794	57.94%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5979	59.79%
OATP2B1 inhibitior	-	0.7184	71.84%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6314	63.14%
P-glycoprotein inhibitior	-	0.7416	74.16%
P-glycoprotein substrate	-	0.7669	76.69%
CYP3A4 substrate	+	0.6196	61.96%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8785	87.85%
CYP3A4 inhibition	-	0.6484	64.84%
CYP2C9 inhibition	-	0.7063	70.63%
CYP2C19 inhibition	-	0.5851	58.51%
CYP2D6 inhibition	-	0.8499	84.99%
CYP1A2 inhibition	-	0.8588	85.88%
CYP2C8 inhibition	+	0.5141	51.41%
CYP inhibitory promiscuity	-	0.5268	52.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Danger	0.5263	52.63%
Eye corrosion	-	0.9820	98.20%
Eye irritation	+	0.5441	54.41%
Skin irritation	-	0.6357	63.57%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8036	80.36%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7694	76.94%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7178	71.78%
Acute Oral Toxicity (c)	III	0.4323	43.23%
Estrogen receptor binding	+	0.7345	73.45%
Androgen receptor binding	+	0.6759	67.59%
Thyroid receptor binding	-	0.5550	55.50%
Glucocorticoid receptor binding	+	0.6827	68.27%
Aromatase binding	+	0.5274	52.74%
PPAR gamma	+	0.6140	61.40%
Honey bee toxicity	-	0.8952	89.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9582	95.82%

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	96.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.62%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.03%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	92.34%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.96%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.40%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.66%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.65%	93.65%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.23%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.71%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.17%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.98%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.93%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54695575
• LOTUS: LTS0088940
• wikiData: Q77386870