Catacandin

Details

• Internal ID: 9cd677c0-09d4-43f0-8a0b-60d545fd37c0
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: (2E,4E)-N-[3-[(4Z)-4-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,5-dioxopyrrolidin-2-yl]propyl]hexa-2,4-dienamide
• InChI: InChI=1S/C19H24N2O4/c1-3-5-7-11-15(22)17-18(24)14(21-19(17)25)10-9-13-20-16(23)12-8-6-4-2/h3-8,11-12,14,22H,9-10,13H2,1-2H3,(H,20,23)(H,21,25)/b5-3+,6-4+,11-7+,12-8+,17-15-
• InChI Key: BYYKTKJIXRSHRJ-HRARBQRQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄N₂O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.17360725 g/mol
• Topological Polar Surface Area (TPSA): 95.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

• Catacandin A
• Catacandin B
• 100753-64-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8746	87.46%
Caco-2	-	0.5877	58.77%
Blood Brain Barrier	-	0.5129	51.29%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8145	81.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8125	81.25%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7254	72.54%
P-glycoprotein inhibitior	-	0.7171	71.71%
P-glycoprotein substrate	+	0.6054	60.54%
CYP3A4 substrate	+	0.5252	52.52%
CYP2C9 substrate	-	0.8102	81.02%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.9863	98.63%
CYP2C9 inhibition	-	0.9148	91.48%
CYP2C19 inhibition	-	0.9269	92.69%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	-	0.8969	89.69%
CYP2C8 inhibition	-	0.7606	76.06%
CYP inhibitory promiscuity	-	0.9272	92.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6488	64.88%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9892	98.92%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6856	68.56%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8825	88.25%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7467	74.67%
Acute Oral Toxicity (c)	III	0.5742	57.42%
Estrogen receptor binding	+	0.7287	72.87%
Androgen receptor binding	+	0.7445	74.45%
Thyroid receptor binding	-	0.5424	54.24%
Glucocorticoid receptor binding	-	0.5667	56.67%
Aromatase binding	-	0.4852	48.52%
PPAR gamma	+	0.6619	66.19%
Honey bee toxicity	-	0.9468	94.68%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.9019	90.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.70%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	96.52%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.23%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.54%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.48%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	89.20%	94.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.49%	85.31%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.02%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.96%	80.00%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	83.62%	95.72%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.30%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	83.05%	90.17%
CHEMBL3524	P56524	Histone deacetylase 4	81.04%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54679295
• LOTUS: LTS0263449
• wikiData: Q104950165