Cochleamycin B2

Details

• Internal ID: d130e9e6-1b31-4351-90fa-ec4e3c67af73
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: [(1R,3R,4S,6R,7R,8R,11R,15S)-6-methyl-17,18-dioxo-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-en-7-yl] 2-methylpropanoate
• InChI: InChI=1S/C23H30O5/c1-11(2)21(25)28-20-12(3)6-17-16(20)5-4-13-7-14-8-15-9-19(24)23(14,10-18(13)17)22(26)27-15/h4-5,11-18,20H,6-10H2,1-3H3/t12-,13+,14?,15+,16-,17-,18-,20-,23-/m1/s1
• InChI Key: WSWQMVNLCCKQMH-LACBXEJHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₅
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.20932405 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9836	98.36%
Caco-2	-	0.7003	70.03%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6744	67.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8717	87.17%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5184	51.84%
P-glycoprotein inhibitior	+	0.5960	59.60%
P-glycoprotein substrate	-	0.6102	61.02%
CYP3A4 substrate	+	0.6649	66.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8642	86.42%
CYP3A4 inhibition	-	0.6987	69.87%
CYP2C9 inhibition	-	0.8525	85.25%
CYP2C19 inhibition	-	0.7836	78.36%
CYP2D6 inhibition	-	0.9617	96.17%
CYP1A2 inhibition	-	0.8979	89.79%
CYP2C8 inhibition	-	0.6958	69.58%
CYP inhibitory promiscuity	-	0.8636	86.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.5734	57.34%
Eye corrosion	-	0.9704	97.04%
Eye irritation	-	0.9647	96.47%
Skin irritation	-	0.7105	71.05%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4586	45.86%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6603	66.03%
skin sensitisation	-	0.7364	73.64%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4857	48.57%
Acute Oral Toxicity (c)	III	0.5210	52.10%
Estrogen receptor binding	+	0.7633	76.33%
Androgen receptor binding	+	0.6246	62.46%
Thyroid receptor binding	-	0.6064	60.64%
Glucocorticoid receptor binding	+	0.7129	71.29%
Aromatase binding	+	0.5430	54.30%
PPAR gamma	+	0.5279	52.79%
Honey bee toxicity	-	0.7179	71.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.88%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.31%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.24%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.53%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.53%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.74%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.83%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.59%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.56%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.33%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	80.70%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585735
• LOTUS: LTS0036766
• wikiData: Q77490537