Curtisian A

Details

• Internal ID: cd33e8c7-a8ce-4646-beff-ce898bedb0ea
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: [2,4,5-triacetyloxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate
• InChI: InChI=1S/C31H24O10/c1-17(32)38-27-25(20-9-13-23(35)14-10-20)29(40-19(3)34)30(41-31(37)22-7-5-4-6-8-22)26(28(27)39-18(2)33)21-11-15-24(36)16-12-21/h4-16,35-36H,1-3H3
• InChI Key: QDZWMWAQPMOEEQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₄O₁₀
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.13694696 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.43
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 3',5',6'-tris(acetyloxy)-4,4''-dihydroxy-1,1':4',1''-terphenyl-2'-yl benzoate
• CHEBI:65696
• [2,4,5-triacetyloxy-3,6-bis(4-hydroxyphenyl)phenyl] Benzoate
• Q27134179

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9738	97.38%
Caco-2	-	0.7094	70.94%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9235	92.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	-	0.5000	50.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9611	96.11%
P-glycoprotein inhibitior	+	0.8393	83.93%
P-glycoprotein substrate	-	0.9413	94.13%
CYP3A4 substrate	-	0.5599	55.99%
CYP2C9 substrate	-	0.7352	73.52%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.9469	94.69%
CYP2C9 inhibition	-	0.6869	68.69%
CYP2C19 inhibition	-	0.8845	88.45%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.6621	66.21%
CYP2C8 inhibition	+	0.8158	81.58%
CYP inhibitory promiscuity	-	0.7426	74.26%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7308	73.08%
Carcinogenicity (trinary)	Non-required	0.6040	60.40%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.6208	62.08%
Skin irritation	-	0.8404	84.04%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3976	39.76%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5822	58.22%
skin sensitisation	-	0.9350	93.50%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6210	62.10%
Acute Oral Toxicity (c)	III	0.5574	55.74%
Estrogen receptor binding	+	0.8094	80.94%
Androgen receptor binding	+	0.9250	92.50%
Thyroid receptor binding	-	0.5817	58.17%
Glucocorticoid receptor binding	+	0.6838	68.38%
Aromatase binding	-	0.7049	70.49%
PPAR gamma	+	0.6347	63.47%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9952	99.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.52%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.32%	94.62%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	88.14%	97.53%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.69%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.01%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.52%	95.64%
CHEMBL4267	P37173	TGF-beta receptor type II	86.44%	88.18%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.35%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.37%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.99%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.96%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	80.04%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10370467
• LOTUS: LTS0255303
• wikiData: Q27134179