Cochleamycin A

Details

• Internal ID: 812f7ae7-de12-4449-867f-0721206d5c0e
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: [(1Z,3R,4S,6R,7R,8R,11R,13S,15R)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate
• InChI: InChI=1S/C21H26O6/c1-10-5-17-15(20(10)26-11(2)22)4-3-12-6-13(23)7-14-8-19(24)18(9-16(12)17)21(25)27-14/h3-4,9-10,12-17,20,23H,5-8H2,1-2H3/b18-9-/t10-,12+,13+,14-,15-,16-,17-,20-/m1/s1
• InChI Key: NQXQKOWVFXXLJS-MMCQDFOUSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.17293854 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	-	0.6358	63.58%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6703	67.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8294	82.94%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7089	70.89%
P-glycoprotein inhibitior	-	0.5701	57.01%
P-glycoprotein substrate	-	0.6496	64.96%
CYP3A4 substrate	+	0.6535	65.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.6249	62.49%
CYP2C9 inhibition	-	0.8477	84.77%
CYP2C19 inhibition	-	0.8536	85.36%
CYP2D6 inhibition	-	0.9025	90.25%
CYP1A2 inhibition	-	0.7872	78.72%
CYP2C8 inhibition	-	0.7375	73.75%
CYP inhibitory promiscuity	-	0.8425	84.25%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.5330	53.30%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9489	94.89%
Skin irritation	-	0.5677	56.77%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4133	41.33%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6784	67.84%
skin sensitisation	-	0.8038	80.38%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6345	63.45%
Acute Oral Toxicity (c)	I	0.4792	47.92%
Estrogen receptor binding	+	0.6069	60.69%
Androgen receptor binding	+	0.5208	52.08%
Thyroid receptor binding	-	0.6272	62.72%
Glucocorticoid receptor binding	+	0.6458	64.58%
Aromatase binding	+	0.5540	55.40%
PPAR gamma	-	0.6241	62.41%
Honey bee toxicity	-	0.6455	64.55%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9554	95.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.96%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.66%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.70%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.59%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.05%	89.00%
CHEMBL5028	O14672	ADAM10	82.32%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	81.19%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10362038
• LOTUS: LTS0018754
• wikiData: Q75055172