(2Z,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Details

• Internal ID: 3acac56f-970d-4d33-979c-6e7e25477183
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2Z,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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/C50H76N10O12/c1-11-38-47(67)54-32(8)44(64)58-37(24-27(2)3)46(66)59-41(49(70)71)31(7)43(63)56-35(18-15-23-53-50(51)52)45(65)55-34(30(6)42(62)57-36(48(68)69)21-22-40(61)60(38)9)20-19-28(4)25-29(5)39(72-10)26-33-16-13-12-14-17-33/h11-14,16-17,19-20,25,27,29-32,34-37,39,41H,15,18,21-24,26H2,1-10H3,(H,54,67)(H,55,65)(H,56,63)(H,57,62)(H,58,64)(H,59,66)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-25+,38-11-/t29-,30-,31-,32+,34-,35-,36+,37-,39-,41+/m0/s1
• InChI Key: ZKRLHZKOFKCNKD-BSRXQRJJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₆N₁₀O₁₂
• Molecular Weight: 1009.20 g/mol
• Exact Mass: 1008.56441790 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 11
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4944	49.44%
Caco-2	-	0.8653	86.53%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6205	62.05%
OATP2B1 inhibitior	-	0.7158	71.58%
OATP1B1 inhibitior	+	0.8179	81.79%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8953	89.53%
P-glycoprotein inhibitior	+	0.7484	74.84%
P-glycoprotein substrate	+	0.8783	87.83%
CYP3A4 substrate	+	0.7372	73.72%
CYP2C9 substrate	-	0.5868	58.68%
CYP2D6 substrate	-	0.8797	87.97%
CYP3A4 inhibition	-	0.8721	87.21%
CYP2C9 inhibition	-	0.7340	73.40%
CYP2C19 inhibition	-	0.7048	70.48%
CYP2D6 inhibition	-	0.8959	89.59%
CYP1A2 inhibition	-	0.7746	77.46%
CYP2C8 inhibition	+	0.7871	78.71%
CYP inhibitory promiscuity	-	0.9420	94.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9019	90.19%
Skin irritation	-	0.7617	76.17%
Skin corrosion	-	0.9197	91.97%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7130	71.30%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5462	54.62%
skin sensitisation	-	0.8304	83.04%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6998	69.98%
Acute Oral Toxicity (c)	I	0.7638	76.38%
Estrogen receptor binding	+	0.7697	76.97%
Androgen receptor binding	+	0.7350	73.50%
Thyroid receptor binding	+	0.6506	65.06%
Glucocorticoid receptor binding	+	0.6878	68.78%
Aromatase binding	+	0.6247	62.47%
PPAR gamma	+	0.7974	79.74%
Honey bee toxicity	-	0.6827	68.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7581	75.81%

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	99.86%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.60%	96.09%
CHEMBL4072	P07858	Cathepsin B	99.13%	93.67%
CHEMBL3837	P07711	Cathepsin L	97.93%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.02%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.80%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.57%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.26%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.43%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.10%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.03%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	91.16%	90.20%
CHEMBL2535	P11166	Glucose transporter	89.31%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.23%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.03%	90.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.49%	89.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.05%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	82.80%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.39%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.08%	93.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.41%	85.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.96%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.42%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.10%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163041337
• LOTUS: LTS0106020
• wikiData: Q105378682