Trichocadinin B

Details

• Internal ID: 0d4c202f-366e-476c-a090-625ab036b257
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids
• IUPAC Name: (7R)-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid
• InChI: InChI=1S/C15H16O3/c1-8(2)11-4-3-9-7-18-13-6-10(15(16)17)5-12(11)14(9)13/h5-8,11H,3-4H2,1-2H3,(H,16,17)/t11-/m1/s1
• InChI Key: FHHBRHPDGKEYIF-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL4459112

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.6536	65.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5121	51.21%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9434	94.34%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8510	85.10%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.7559	75.59%
CYP3A4 substrate	-	0.5453	54.53%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8773	87.73%
CYP2C9 inhibition	-	0.8173	81.73%
CYP2C19 inhibition	-	0.7967	79.67%
CYP2D6 inhibition	-	0.9025	90.25%
CYP1A2 inhibition	+	0.5698	56.98%
CYP2C8 inhibition	-	0.8349	83.49%
CYP inhibitory promiscuity	-	0.8643	86.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5511	55.11%
Eye corrosion	-	0.9681	96.81%
Eye irritation	-	0.7351	73.51%
Skin irritation	-	0.6537	65.37%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7374	73.74%
Micronuclear	-	0.7258	72.58%
Hepatotoxicity	+	0.6784	67.84%
skin sensitisation	-	0.7493	74.93%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8370	83.70%
Acute Oral Toxicity (c)	III	0.6717	67.17%
Estrogen receptor binding	-	0.7796	77.96%
Androgen receptor binding	+	0.7275	72.75%
Thyroid receptor binding	-	0.7304	73.04%
Glucocorticoid receptor binding	+	0.7261	72.61%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6880	68.80%
Honey bee toxicity	-	0.9066	90.66%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9678	96.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.25%	90.71%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.89%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.65%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.29%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.20%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.29%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.56%	89.00%
CHEMBL261	P00915	Carbonic anhydrase I	82.36%	96.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.62%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.46%	93.04%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.33%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.24%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721094
• LOTUS: LTS0161783
• wikiData: Q104995257