Cladonioidesin

Details

• Internal ID: 63b16074-6c7a-42f4-8f74-c990531df3d6
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,6-dihydroxy-3-(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenoxy)carbonyl-4-methylbenzoic acid
• InChI: InChI=1S/C19H18O9/c1-7-5-10(20)14(17(23)24)16(22)13(7)19(26)28-11-6-8(2)12(18(25)27-4)15(21)9(11)3/h5-6,20-22H,1-4H3,(H,23,24)
• InChI Key: SGTLSSHVSOODSL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₉
• Molecular Weight: 390.30 g/mol
• Exact Mass: 390.09508215 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• 2,6-dihydroxy-3-(3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenoxy)carbonyl-4-methyl-benzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9450	94.50%
Caco-2	+	0.6641	66.41%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8663	86.63%
OATP2B1 inhibitior	-	0.7070	70.70%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7342	73.42%
P-glycoprotein inhibitior	-	0.7748	77.48%
P-glycoprotein substrate	-	0.8672	86.72%
CYP3A4 substrate	-	0.5345	53.45%
CYP2C9 substrate	-	0.6130	61.30%
CYP2D6 substrate	-	0.9089	90.89%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.7343	73.43%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	-	0.6138	61.38%
CYP2C8 inhibition	+	0.5608	56.08%
CYP inhibitory promiscuity	-	0.6980	69.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7156	71.56%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.9856	98.56%
Eye irritation	+	0.5436	54.36%
Skin irritation	-	0.8241	82.41%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7122	71.22%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6535	65.35%
skin sensitisation	-	0.9583	95.83%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7023	70.23%
Acute Oral Toxicity (c)	II	0.6323	63.23%
Estrogen receptor binding	+	0.8062	80.62%
Androgen receptor binding	+	0.5701	57.01%
Thyroid receptor binding	-	0.5960	59.60%
Glucocorticoid receptor binding	+	0.5422	54.22%
Aromatase binding	+	0.5706	57.06%
PPAR gamma	+	0.6275	62.75%
Honey bee toxicity	-	0.8971	89.71%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9878	98.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.56%	94.42%
CHEMBL3194	P02766	Transthyretin	88.48%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.25%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.92%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.51%	96.95%
CHEMBL2581	P07339	Cathepsin D	86.17%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.37%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.19%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.52%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.42%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.19%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	80.91%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	80.89%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.54%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.43%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.37%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129903012
• LOTUS: LTS0171073
• wikiData: Q77624965