CID 72501261

Details

• Internal ID: ad0115b4-4ced-4724-bff0-60f223fd116d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3,4,9,10,15,16-hexamethyl-6,12,18-tripentyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C33H57N3O9/c1-10-13-16-19-25-28(37)34(7)23(5)32(41)44-27(21-18-15-12-3)30(39)36(9)24(6)33(42)45-26(20-17-14-11-2)29(38)35(8)22(4)31(40)43-25/h22-27H,10-21H2,1-9H3
• InChI Key: IAASOIULJHHJRF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₇N₃O₉
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.40948040 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5728	57.28%
Caco-2	-	0.7197	71.97%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4505	45.05%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7822	78.22%
BSEP inhibitior	+	0.6862	68.62%
P-glycoprotein inhibitior	+	0.7357	73.57%
P-glycoprotein substrate	-	0.6919	69.19%
CYP3A4 substrate	-	0.5651	56.51%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.7835	78.35%
CYP2C9 inhibition	-	0.8270	82.70%
CYP2C19 inhibition	-	0.7612	76.12%
CYP2D6 inhibition	-	0.9402	94.02%
CYP1A2 inhibition	-	0.8796	87.96%
CYP2C8 inhibition	-	0.9762	97.62%
CYP inhibitory promiscuity	-	0.9788	97.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6143	61.43%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.8529	85.29%
Skin irritation	-	0.7832	78.32%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5725	57.25%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8808	88.08%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5725	57.25%
Mitochondrial toxicity	+	0.5962	59.62%
Nephrotoxicity	+	0.5867	58.67%
Acute Oral Toxicity (c)	III	0.7272	72.72%
Estrogen receptor binding	+	0.6659	66.59%
Androgen receptor binding	+	0.7301	73.01%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6267	62.67%
Aromatase binding	+	0.5927	59.27%
PPAR gamma	+	0.5525	55.25%
Honey bee toxicity	-	0.9731	97.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6134	61.34%
Fish aquatic toxicity	-	0.5594	55.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.14%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	87.28%	89.63%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.50%	91.76%
CHEMBL255	P29275	Adenosine A2b receptor	84.40%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.58%	82.38%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.55%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.04%	92.08%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.34%	94.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.88%	99.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.41%	92.12%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.16%	80.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72501261
• LOTUS: LTS0206180
• wikiData: Q77490986