Caracolamide A

Details

• Internal ID: f5cda042-8fda-4cff-b23a-10622d7a7d02
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 8,8-dichloro-N-(2-phenylethyl)oct-7-enamide
• InChI: InChI=1S/C16H21Cl2NO/c17-15(18)10-6-1-2-7-11-16(20)19-13-12-14-8-4-3-5-9-14/h3-5,8-10H,1-2,6-7,11-13H2,(H,19,20)
• InChI Key: TXMOJAGAWQKUHG-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁Cl₂NO
• Molecular Weight: 314.20 g/mol
• Exact Mass: 313.1000197 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• CHEMBL4204396
• DTXSID301334560

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.7194	71.94%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6756	67.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6603	66.03%
P-glycoprotein inhibitior	-	0.5857	58.57%
P-glycoprotein substrate	-	0.6078	60.78%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.7863	78.63%
CYP3A4 inhibition	-	0.5065	50.65%
CYP2C9 inhibition	-	0.5254	52.54%
CYP2C19 inhibition	+	0.7422	74.22%
CYP2D6 inhibition	-	0.7495	74.95%
CYP1A2 inhibition	+	0.8215	82.15%
CYP2C8 inhibition	+	0.6663	66.63%
CYP inhibitory promiscuity	+	0.6217	62.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7656	76.56%
Carcinogenicity (trinary)	Non-required	0.7056	70.56%
Eye corrosion	-	0.9424	94.24%
Eye irritation	-	0.8637	86.37%
Skin irritation	-	0.7382	73.82%
Skin corrosion	-	0.9095	90.95%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7082	70.82%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8246	82.46%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6490	64.90%
Acute Oral Toxicity (c)	III	0.6908	69.08%
Estrogen receptor binding	-	0.6494	64.94%
Androgen receptor binding	-	0.7108	71.08%
Thyroid receptor binding	-	0.5901	59.01%
Glucocorticoid receptor binding	-	0.6066	60.66%
Aromatase binding	+	0.5593	55.93%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9095	90.95%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.7984	79.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.17%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.49%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.19%	99.17%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	95.40%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	92.58%	89.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.89%	94.62%
CHEMBL3902	P09211	Glutathione S-transferase Pi	89.76%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	87.17%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.04%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.32%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.15%	95.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.47%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.20%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.83%	96.95%
CHEMBL3891	P07384	Calpain 1	80.79%	93.04%
CHEMBL1914	P06276	Butyrylcholinesterase	80.70%	95.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.02%	86.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589768
• LOTUS: LTS0141255
• wikiData: Q104197921