Trichorin B

Details

• Internal ID: f04e6215-287c-4323-9a6a-27f4e29e0004
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2,3-dimethoxy-6-(2-methylprop-1-enyl)phenyl] acetate
• InChI: InChI=1S/C14H18O4/c1-9(2)8-11-6-7-12(16-4)14(17-5)13(11)18-10(3)15/h6-8H,1-5H3
• InChI Key: JNMFMQPOJUJJSC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.8523	85.23%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8236	82.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.9725	97.25%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6642	66.42%
P-glycoprotein inhibitior	-	0.8866	88.66%
P-glycoprotein substrate	-	0.9323	93.23%
CYP3A4 substrate	-	0.5623	56.23%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	-	0.7901	79.01%
CYP2C9 inhibition	-	0.8711	87.11%
CYP2C19 inhibition	+	0.7417	74.17%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	+	0.5960	59.60%
CYP2C8 inhibition	-	0.7033	70.33%
CYP inhibitory promiscuity	+	0.6347	63.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7032	70.32%
Carcinogenicity (trinary)	Non-required	0.6140	61.40%
Eye corrosion	-	0.8790	87.90%
Eye irritation	+	0.9722	97.22%
Skin irritation	-	0.7494	74.94%
Skin corrosion	-	0.9891	98.91%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4099	40.99%
Micronuclear	+	0.5274	52.74%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7753	77.53%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.4907	49.07%
Acute Oral Toxicity (c)	III	0.5222	52.22%
Estrogen receptor binding	+	0.7541	75.41%
Androgen receptor binding	-	0.5943	59.43%
Thyroid receptor binding	-	0.6937	69.37%
Glucocorticoid receptor binding	-	0.5538	55.38%
Aromatase binding	+	0.5815	58.15%
PPAR gamma	-	0.5141	51.41%
Honey bee toxicity	-	0.8782	87.82%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9884	98.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.97%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.95%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.15%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.45%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.50%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.83%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587128
• LOTUS: LTS0001842
• wikiData: Q77521915