Colletotric C

Details

• Internal ID: 2b2f4ffd-731e-4de0-b1a6-4a5d816e36f6
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (5-hydroxy-4-methoxycarbonyl-2,3-dimethylphenyl) 3-hydroxy-5-methoxy-2,4,6-trimethylbenzoate
• InChI: InChI=1S/C21H24O7/c1-9-10(2)17(20(24)27-7)14(22)8-15(9)28-21(25)16-11(3)18(23)13(5)19(26-6)12(16)4/h8,22-23H,1-7H3
• InChI Key: CLIYOLFLOPITAS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₇
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.15220310 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9747	97.47%
Caco-2	+	0.7020	70.20%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9231	92.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	-	0.3910	39.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8405	84.05%
P-glycoprotein inhibitior	-	0.7027	70.27%
P-glycoprotein substrate	-	0.8570	85.70%
CYP3A4 substrate	+	0.5082	50.82%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.8516	85.16%
CYP3A4 inhibition	-	0.9315	93.15%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.9104	91.04%
CYP2D6 inhibition	-	0.8949	89.49%
CYP1A2 inhibition	-	0.5801	58.01%
CYP2C8 inhibition	+	0.4903	49.03%
CYP inhibitory promiscuity	-	0.7872	78.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6389	63.89%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.5207	52.07%
Skin irritation	-	0.8415	84.15%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5259	52.59%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9778	97.78%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6170	61.70%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8390	83.90%
Acute Oral Toxicity (c)	II	0.7508	75.08%
Estrogen receptor binding	+	0.7773	77.73%
Androgen receptor binding	+	0.5963	59.63%
Thyroid receptor binding	-	0.5808	58.08%
Glucocorticoid receptor binding	+	0.6473	64.73%
Aromatase binding	+	0.6907	69.07%
PPAR gamma	-	0.5912	59.12%
Honey bee toxicity	-	0.9055	90.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9906	99.06%

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	95.86%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.53%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.87%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.94%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.17%	96.00%
CHEMBL2535	P11166	Glucose transporter	81.93%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.15%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683485
• LOTUS: LTS0027042
• wikiData: Q104963497