cyclo[N(Me)Ile-D-OVal-D-N(Me)Ile-D-OVal-N(Me)Val-D-OVal]

Details

• Internal ID: cd077931-a663-406f-900c-3f8bac496dac
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R,6R,9S,12R,15S,18R)-9-[(2S)-butan-2-yl]-3-[(2R)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23+,24+,25-,26+,27-,28-,29-/m1/s1
• InChI Key: OWUREPXBPJFMOK-USECSKLKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₁N₃O₉
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.44078053 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5755	57.55%
Caco-2	-	0.7260	72.60%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4555	45.55%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8310	83.10%
P-glycoprotein inhibitior	+	0.7326	73.26%
P-glycoprotein substrate	-	0.7531	75.31%
CYP3A4 substrate	-	0.5966	59.66%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8703	87.03%
CYP2C9 inhibition	-	0.8027	80.27%
CYP2C19 inhibition	-	0.8192	81.92%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.8944	89.44%
CYP2C8 inhibition	-	0.9899	98.99%
CYP inhibitory promiscuity	-	0.9752	97.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7607	76.07%
Carcinogenicity (trinary)	Non-required	0.6060	60.60%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.8713	87.13%
Skin irritation	-	0.7869	78.69%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5545	55.45%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8694	86.94%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5837	58.37%
Nephrotoxicity	+	0.4927	49.27%
Acute Oral Toxicity (c)	III	0.6626	66.26%
Estrogen receptor binding	+	0.7182	71.82%
Androgen receptor binding	+	0.5520	55.20%
Thyroid receptor binding	+	0.5624	56.24%
Glucocorticoid receptor binding	+	0.5927	59.27%
Aromatase binding	+	0.6372	63.72%
PPAR gamma	+	0.6018	60.18%
Honey bee toxicity	-	0.8877	88.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.6152	61.52%

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	98.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.81%	95.56%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.32%	91.76%
CHEMBL255	P29275	Adenosine A2b receptor	83.17%	98.59%
CHEMBL1949	P62937	Cyclophilin A	82.92%	98.57%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.07%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162973485
• LOTUS: LTS0012204
• wikiData: Q105202306