Curtisian Q

Details

• Internal ID: 2863c3f9-367e-4294-84e9-01ccfb486ab5
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] benzoate
• InChI: InChI=1S/C34H26O8/c35-25-16-12-22(13-17-25)28-31(39)33(42-34(40)24-9-5-2-6-10-24)29(23-14-18-26(36)19-15-23)30(38)32(28)41-27(37)20-11-21-7-3-1-4-8-21/h1-10,12-19,35-36,38-39H,11,20H2
• InChI Key: LSLHAXCAOFXHGF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₈
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.16276778 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.60
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9428	94.28%
Caco-2	-	0.9083	90.83%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9205	92.05%
OATP2B1 inhibitior	-	0.5597	55.97%
OATP1B1 inhibitior	+	0.8204	82.04%
OATP1B3 inhibitior	+	0.8604	86.04%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9231	92.31%
P-glycoprotein inhibitior	+	0.8455	84.55%
P-glycoprotein substrate	-	0.8397	83.97%
CYP3A4 substrate	+	0.5305	53.05%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.9276	92.76%
CYP2C9 inhibition	+	0.7231	72.31%
CYP2C19 inhibition	-	0.6678	66.78%
CYP2D6 inhibition	-	0.9270	92.70%
CYP1A2 inhibition	-	0.6341	63.41%
CYP2C8 inhibition	+	0.9695	96.95%
CYP inhibitory promiscuity	-	0.7903	79.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7776	77.76%
Carcinogenicity (trinary)	Non-required	0.6396	63.96%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.6272	62.72%
Skin irritation	-	0.7782	77.82%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5182	51.82%
Micronuclear	+	0.5077	50.77%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8901	89.01%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7797	77.97%
Acute Oral Toxicity (c)	III	0.7745	77.45%
Estrogen receptor binding	+	0.8767	87.67%
Androgen receptor binding	+	0.8490	84.90%
Thyroid receptor binding	-	0.5103	51.03%
Glucocorticoid receptor binding	+	0.6486	64.86%
Aromatase binding	-	0.5550	55.50%
PPAR gamma	+	0.7705	77.05%
Honey bee toxicity	-	0.8218	82.18%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9747	97.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.24%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.96%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.72%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.75%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.02%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.67%	94.62%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.83%	92.67%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.67%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.31%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.26%	95.50%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.68%	97.53%
CHEMBL4267	P37173	TGF-beta receptor type II	82.93%	88.18%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.92%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10415437
• LOTUS: LTS0175614
• wikiData: Q75057111