[ADMAdda5]MC-(H4)YR

Details

• Internal ID: 4013dd0c-637a-4ef5-bf41-e83a306fb28e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES (Canonical): CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2CCC(C=C2)O)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)OC(=O)C)C
• SMILES (Isomeric): C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)C[C@@H]2CC[C@H](C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC(=O)C)/C
• InChI: InChI=1S/C53H76N10O14/c1-28(25-29(2)42(77-34(7)64)27-35-13-10-9-11-14-35)16-21-38-30(3)45(67)60-40(51(73)74)22-23-43(66)63(8)33(6)48(70)57-32(5)47(69)61-41(26-36-17-19-37(65)20-18-36)50(72)62-44(52(75)76)31(4)46(68)59-39(49(71)58-38)15-12-24-56-53(54)55/h9-11,13-14,16-17,19,21,25,29-32,36-42,44,65H,6,12,15,18,20,22-24,26-27H2,1-5,7-8H3,(H,57,70)(H,58,71)(H,59,68)(H,60,67)(H,61,69)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-16+,28-25+/t29-,30-,31-,32+,36-,37-,38-,39-,40+,41-,42-,44+/m0/s1
• InChI Key: QHOIFLBUBXSKFD-CVMCXGGVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₆N₁₀O₁₄
• Molecular Weight: 1077.20 g/mol
• Exact Mass: 1076.55424714 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 15

Synonyms

• DTXSID001102483

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6828	68.28%
Caco-2	-	0.8663	86.63%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8116	81.16%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8770	87.70%
P-glycoprotein inhibitior	+	0.7438	74.38%
P-glycoprotein substrate	+	0.8578	85.78%
CYP3A4 substrate	+	0.7446	74.46%
CYP2C9 substrate	-	0.8167	81.67%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.7610	76.10%
CYP2C9 inhibition	-	0.7238	72.38%
CYP2C19 inhibition	-	0.7393	73.93%
CYP2D6 inhibition	-	0.8778	87.78%
CYP1A2 inhibition	-	0.7469	74.69%
CYP2C8 inhibition	+	0.8061	80.61%
CYP inhibitory promiscuity	-	0.9187	91.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5957	59.57%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.6028	60.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7129	71.29%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6497	64.97%
skin sensitisation	-	0.8365	83.65%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7642	76.42%
Acute Oral Toxicity (c)	I	0.5399	53.99%
Estrogen receptor binding	+	0.6960	69.60%
Androgen receptor binding	+	0.7369	73.69%
Thyroid receptor binding	+	0.6681	66.81%
Glucocorticoid receptor binding	+	0.7100	71.00%
Aromatase binding	+	0.6889	68.89%
PPAR gamma	+	0.7870	78.70%
Honey bee toxicity	-	0.6535	65.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8866	88.66%

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	99.97%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.08%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.32%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.49%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.22%	94.45%
CHEMBL4072	P07858	Cathepsin B	93.90%	93.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.73%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.68%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.57%	91.71%
CHEMBL3837	P07711	Cathepsin L	92.54%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.15%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	90.64%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.86%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.04%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.75%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.33%	97.09%
CHEMBL4644	P41968	Melanocortin receptor 3	83.49%	99.52%
CHEMBL221	P23219	Cyclooxygenase-1	82.92%	90.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.16%	100.00%
CHEMBL2535	P11166	Glucose transporter	81.82%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.43%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.38%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684742
• LOTUS: LTS0095242
• wikiData: Q105221044