[Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar

Details

• Internal ID: 4e7aea14-fb48-4741-bac9-01c52254614b
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2Z,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-2-ethylidene-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• InChI: InChI=1S/C49H72N10O13/c1-8-33-44(65)53-26-42(63)56-37(22-27(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-12-13-21-52-49(50)51)45(66)57-34(30(6)43(64)58-36(47(68)69)19-20-40(61)54-33)18-17-28(4)23-29(5)39(72-31(7)60)24-32-14-10-9-11-15-32/h8-11,14-15,17-18,23,27,29-30,34-39H,12-13,16,19-22,24-26H2,1-7H3,(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,57,66)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,28-23+,33-8-/t29-,30-,34-,35-,36+,37-,38+,39-/m0/s1
• InChI Key: YDRTZHHACZYGHJ-CSBASIQISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₂N₁₀O₁₃
• Molecular Weight: 1009.20 g/mol
• Exact Mass: 1008.52803239 g/mol
• Topological Polar Surface Area (TPSA): 369.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7584	75.84%
Caco-2	-	0.8648	86.48%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8026	80.26%
OATP2B1 inhibitior	-	0.7137	71.37%
OATP1B1 inhibitior	+	0.8103	81.03%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9338	93.38%
P-glycoprotein inhibitior	+	0.7478	74.78%
P-glycoprotein substrate	+	0.8723	87.23%
CYP3A4 substrate	+	0.7358	73.58%
CYP2C9 substrate	-	0.5868	58.68%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.9135	91.35%
CYP2C9 inhibition	-	0.7972	79.72%
CYP2C19 inhibition	-	0.7772	77.72%
CYP2D6 inhibition	-	0.8987	89.87%
CYP1A2 inhibition	-	0.8119	81.19%
CYP2C8 inhibition	+	0.7905	79.05%
CYP inhibitory promiscuity	-	0.9462	94.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6070	60.70%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.7572	75.72%
Skin corrosion	-	0.9213	92.13%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7499	74.99%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5967	59.67%
skin sensitisation	-	0.8272	82.72%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6150	61.50%
Acute Oral Toxicity (c)	III	0.4984	49.84%
Estrogen receptor binding	+	0.7943	79.43%
Androgen receptor binding	+	0.7047	70.47%
Thyroid receptor binding	+	0.6052	60.52%
Glucocorticoid receptor binding	+	0.6637	66.37%
Aromatase binding	+	0.6528	65.28%
PPAR gamma	+	0.7949	79.49%
Honey bee toxicity	-	0.6332	63.32%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8815	88.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.91%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.55%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.53%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.80%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.68%	85.31%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.24%	97.64%
CHEMBL3524	P56524	Histone deacetylase 4	95.08%	92.97%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.67%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	94.53%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.90%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.65%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.29%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.76%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.74%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.34%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.50%	89.67%
CHEMBL4072	P07858	Cathepsin B	89.05%	93.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.65%	90.08%
CHEMBL2535	P11166	Glucose transporter	87.60%	98.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.11%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.29%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.86%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.34%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.89%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.29%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.92%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.21%	90.17%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.87%	95.00%
CHEMBL1902	P62942	FK506-binding protein 1A	80.83%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683802
• LOTUS: LTS0267538
• wikiData: Q105347002