(3S,6S,9R,12R,13R,16R,22S,25S,28R,31R,32R,35S)-3,22-bis[(2S)-butan-2-yl]-10,12,29,31-tetramethyl-13,32-bis(pent-4-ynyl)-6,9,25,28-tetra(propan-2-yl)-4,7,14,23,26,33-hexaoxa-1,10,20,29-tetrazatricyclo[33.3.0.016,20]octatriacontane-2,5,8,11,15,21,24,27,30,34-decone

Details

• Internal ID: 03fdda25-2025-4fa9-92f0-c5408a25b181
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,9R,12R,13R,16R,22S,25S,28R,31R,32R,35S)-3,22-bis[(2S)-butan-2-yl]-10,12,29,31-tetramethyl-13,32-bis(pent-4-ynyl)-6,9,25,28-tetra(propan-2-yl)-4,7,14,23,26,33-hexaoxa-1,10,20,29-tetrazatricyclo[33.3.0.016,20]octatriacontane-2,5,8,11,15,21,24,27,30,34-decone
• SMILES (Canonical): CCC(C)C1C(=O)N2CCCC2C(=O)OC(C(C(=O)N(C(C(=O)OC(C(=O)OC(C(=O)N3CCCC3C(=O)OC(C(C(=O)N(C(C(=O)OC(C(=O)O1)C(C)C)C(C)C)C)C)CCCC#C)C(C)CC)C(C)C)C(C)C)C)C)CCCC#C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)O[C@@H]([C@H](C(=O)N([C@@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)N3CCC[C@H]3C(=O)O[C@@H]([C@H](C(=O)N([C@@H](C(=O)O[C@H](C(=O)O1)C(C)C)C(C)C)C)C)CCCC#C)[C@@H](C)CC)C(C)C)C(C)C)C)C)CCCC#C
• InChI: InChI=1S/C62H96N4O16/c1-19-23-25-31-45-41(15)53(67)63(17)47(35(5)6)59(73)79-49(37(9)10)61(75)82-52(40(14)22-4)56(70)66-34-28-30-44(66)58(72)78-46(32-26-24-20-2)42(16)54(68)64(18)48(36(7)8)60(74)80-50(38(11)12)62(76)81-51(39(13)21-3)55(69)65-33-27-29-43(65)57(71)77-45/h1-2,35-52H,21-34H2,3-18H3/t39-,40-,41+,42+,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-/m0/s1
• InChI Key: HEZRLDHSOUHALP-AUAGDZCASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₉₆N₄O₁₆
• Molecular Weight: 1153.40 g/mol
• Exact Mass: 1152.68213299 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 11.30
• Atomic LogP (AlogP): 6.70
• H-Bond Acceptor: 16
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5629	56.29%
Caco-2	-	0.8530	85.30%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4362	43.62%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8437	84.37%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9609	96.09%
P-glycoprotein inhibitior	+	0.7523	75.23%
P-glycoprotein substrate	+	0.7218	72.18%
CYP3A4 substrate	+	0.6518	65.18%
CYP2C9 substrate	-	0.5814	58.14%
CYP2D6 substrate	-	0.8444	84.44%
CYP3A4 inhibition	-	0.9035	90.35%
CYP2C9 inhibition	-	0.8579	85.79%
CYP2C19 inhibition	-	0.7811	78.11%
CYP2D6 inhibition	-	0.9153	91.53%
CYP1A2 inhibition	-	0.8632	86.32%
CYP2C8 inhibition	-	0.7351	73.51%
CYP inhibitory promiscuity	-	0.9828	98.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5524	55.24%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.8029	80.29%
Skin corrosion	-	0.8964	89.64%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3650	36.50%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6824	68.24%
skin sensitisation	-	0.8725	87.25%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6587	65.87%
Nephrotoxicity	-	0.5639	56.39%
Acute Oral Toxicity (c)	III	0.7282	72.82%
Estrogen receptor binding	+	0.7996	79.96%
Androgen receptor binding	+	0.7578	75.78%
Thyroid receptor binding	+	0.6141	61.41%
Glucocorticoid receptor binding	+	0.7327	73.27%
Aromatase binding	+	0.5794	57.94%
PPAR gamma	+	0.7656	76.56%
Honey bee toxicity	-	0.8302	83.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.4703	47.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.35%	98.95%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.33%	96.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL3837	P07711	Cathepsin L	94.18%	96.61%
CHEMBL5203	P33316	dUTP pyrophosphatase	93.21%	99.18%
CHEMBL321	P14780	Matrix metalloproteinase 9	93.04%	92.12%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.22%	94.66%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.46%	90.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	91.11%	91.76%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.85%	82.38%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	90.45%	95.36%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.87%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	88.39%	97.05%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.41%	98.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.04%	93.03%
CHEMBL3691	Q13822	Autotaxin	86.09%	96.39%
CHEMBL4072	P07858	Cathepsin B	86.02%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.17%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.81%	90.08%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.77%	95.58%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	82.67%	97.50%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.20%	95.34%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.38%	99.17%
CHEMBL1871	P10275	Androgen Receptor	81.21%	96.43%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.90%	93.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	80.67%	97.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.64%	85.14%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.51%	94.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.08%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15780614
• LOTUS: LTS0181890
• wikiData: Q105027185