[seco-1/2]MC-HilR

Details

• Internal ID: c8abfc9f-f4b1-46bf-a4da-67b6d0611e71
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R,3S)-2-[[(2S,4S)-2-amino-4-methylhexanoyl]amino]-4-[[(2S)-1-[[(2S,3S,4E,6E,8S,9S)-1-[[(1R)-1-carboxy-4-[[3-[[(1R)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-4-oxobutyl]amino]-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyldeca-4,6-dien-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutanoic acid
• SMILES (Canonical): CCC(C)CC(C(=O)NC(C(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C=CC(=CC(C)C(CC1=CC=CC=C1)OC)C)C(C)C(=O)NC(CCC(=O)N(C)C(=C)C(=O)NC(C)C(=O)O)C(=O)O)C(=O)O)N
• SMILES (Isomeric): CC[C@H](C)C[C@@H](C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(=C/[C@H](C)[C@H](CC1=CC=CC=C1)OC)/C)[C@H](C)C(=O)N[C@H](CCC(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)O)C(=O)O)C(=O)O)N
• InChI: InChI=1S/C50H78N10O13/c1-11-27(2)25-35(51)45(65)59-41(49(71)72)31(6)43(63)57-37(18-15-23-54-50(52)53)46(66)56-36(20-19-28(3)24-29(4)39(73-10)26-34-16-13-12-14-17-34)30(5)42(62)58-38(48(69)70)21-22-40(61)60(9)33(8)44(64)55-32(7)47(67)68/h12-14,16-17,19-20,24,27,29-32,35-39,41H,8,11,15,18,21-23,25-26,51H2,1-7,9-10H3,(H,55,64)(H,56,66)(H,57,63)(H,58,62)(H,59,65)(H,67,68)(H,69,70)(H,71,72)(H4,52,53,54)/b20-19+,28-24+/t27-,29-,30-,31-,32+,35-,36-,37-,38+,39-,41+/m0/s1
• InChI Key: TWKTYHOANJLEMM-RZMACXILSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₈N₁₀O₁₃
• Molecular Weight: 1027.20 g/mol
• Exact Mass: 1026.57498258 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 33

Synonyms

• DTXSID901334532

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5629	56.29%
Caco-2	-	0.8643	86.43%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6579	65.79%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8245	82.45%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9179	91.79%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.8343	83.43%
CYP3A4 substrate	+	0.7408	74.08%
CYP2C9 substrate	-	0.7973	79.73%
CYP2D6 substrate	-	0.8394	83.94%
CYP3A4 inhibition	-	0.6437	64.37%
CYP2C9 inhibition	-	0.7000	70.00%
CYP2C19 inhibition	-	0.6518	65.18%
CYP2D6 inhibition	-	0.8448	84.48%
CYP1A2 inhibition	-	0.7442	74.42%
CYP2C8 inhibition	+	0.7546	75.46%
CYP inhibitory promiscuity	-	0.8330	83.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6354	63.54%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.7744	77.44%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6857	68.57%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5279	52.79%
skin sensitisation	-	0.8262	82.62%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4784	47.84%
Acute Oral Toxicity (c)	III	0.4707	47.07%
Estrogen receptor binding	+	0.7150	71.50%
Androgen receptor binding	+	0.7504	75.04%
Thyroid receptor binding	+	0.6453	64.53%
Glucocorticoid receptor binding	+	0.6930	69.30%
Aromatase binding	+	0.6843	68.43%
PPAR gamma	+	0.7895	78.95%
Honey bee toxicity	-	0.6397	63.97%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9149	91.49%

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	99.96%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.06%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.76%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.62%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	98.59%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.30%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL236	P41143	Delta opioid receptor	95.91%	99.35%
CHEMBL1255126	O15151	Protein Mdm4	95.72%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	94.80%	100.00%
CHEMBL4072	P07858	Cathepsin B	94.70%	93.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.71%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.46%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.72%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.58%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.29%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.67%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.96%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.20%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.86%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.55%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.14%	93.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.12%	95.00%
CHEMBL233	P35372	Mu opioid receptor	84.60%	97.93%
CHEMBL5028	O14672	ADAM10	84.59%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.55%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.22%	91.19%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.81%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.81%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.78%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL3776	Q14790	Caspase-8	81.07%	97.06%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802340
• LOTUS: LTS0169792
• wikiData: Q104246645