Nodupetide

Details

• Internal ID: 1e344f39-abf6-4649-a913-ac62617db23f
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES (Canonical): CCC(C)C1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)C)CC(C)C)C(C)C
• SMILES (Isomeric): CC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)C)CC(C)C)C(C)C
• InChI: InChI=1S/C28H49N5O7/c1-10-17(8)20-12-21(34)29-13-22(35)32-23(15(4)5)27(38)31-19(11-14(2)3)26(37)30-18(9)25(36)33-24(16(6)7)28(39)40-20/h14-20,23-24H,10-13H2,1-9H3,(H,29,34)(H,30,37)(H,31,38)(H,32,35)(H,33,36)/t17-,18-,19+,20-,23-,24-/m0/s1
• InChI Key: HWMVMWVGJHANPN-VPGZLLHJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₉N₅O₇
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.36319892 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9113	91.13%
Caco-2	-	0.7972	79.72%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5209	52.09%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8554	85.54%
OATP1B3 inhibitior	+	0.9048	90.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5764	57.64%
P-glycoprotein inhibitior	+	0.7049	70.49%
P-glycoprotein substrate	+	0.8520	85.20%
CYP3A4 substrate	+	0.5905	59.05%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.9140	91.40%
CYP2C9 inhibition	-	0.9434	94.34%
CYP2C19 inhibition	-	0.9084	90.84%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.9105	91.05%
CYP2C8 inhibition	-	0.7103	71.03%
CYP inhibitory promiscuity	-	0.9927	99.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6090	60.90%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9260	92.60%
Skin irritation	-	0.7952	79.52%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.6891	68.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.4481	44.81%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8655	86.55%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6822	68.22%
Acute Oral Toxicity (c)	III	0.6554	65.54%
Estrogen receptor binding	+	0.6945	69.45%
Androgen receptor binding	+	0.5861	58.61%
Thyroid receptor binding	+	0.6173	61.73%
Glucocorticoid receptor binding	+	0.6526	65.26%
Aromatase binding	+	0.6515	65.15%
PPAR gamma	+	0.5611	56.11%
Honey bee toxicity	-	0.7842	78.42%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4920	49.20%

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	98.35%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	96.56%	94.45%
CHEMBL1949	P62937	Cyclophilin A	94.41%	98.57%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.92%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.31%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	91.81%	95.93%
CHEMBL255	P29275	Adenosine A2b receptor	91.77%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.37%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.50%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.12%	96.47%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	86.64%	99.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.99%	86.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.94%	83.10%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.06%	88.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.89%	89.34%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.74%	96.69%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.58%	96.31%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.98%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.52%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.26%	96.61%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.59%	93.40%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.26%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132494469
• LOTUS: LTS0107141
• wikiData: Q105034733