(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[3-(4-hydroxyphenyl)propyl]-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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

Details

• Internal ID: e1fa84ad-f9b1-4e8b-a9f3-983736126fd8
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[3-(4-hydroxyphenyl)propyl]-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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
• InChI: InChI=1S/C54H76N10O13/c1-30(28-31(2)43(77-8)29-37-14-10-9-11-15-37)19-24-39-32(3)46(67)62-42(52(73)74)25-26-44(66)64(7)35(6)49(70)58-34(5)48(69)61-40(17-12-16-36-20-22-38(65)23-21-36)51(72)63-45(53(75)76)33(4)47(68)60-41(50(71)59-39)18-13-27-57-54(55)56/h9-11,14-15,19-24,28,31-34,39-43,45,65H,6,12-13,16-18,25-27,29H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)(H4,55,56,57)/t31-,32-,33-,34+,39-,40-,41-,42+,43-,45+/m0/s1
• InChI Key: WWYZEFPPLXTSCI-OXPBNTLISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₇₆N₁₀O₁₃
• Molecular Weight: 1073.20 g/mol
• Exact Mass: 1072.55933252 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6575	65.75%
Caco-2	-	0.8663	86.63%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6528	65.28%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8092	80.92%
OATP1B3 inhibitior	+	0.9275	92.75%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9056	90.56%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.8752	87.52%
CYP3A4 substrate	+	0.7440	74.40%
CYP2C9 substrate	+	0.5788	57.88%
CYP2D6 substrate	-	0.8600	86.00%
CYP3A4 inhibition	-	0.7179	71.79%
CYP2C9 inhibition	-	0.7087	70.87%
CYP2C19 inhibition	-	0.6949	69.49%
CYP2D6 inhibition	-	0.8702	87.02%
CYP1A2 inhibition	-	0.7660	76.60%
CYP2C8 inhibition	+	0.8124	81.24%
CYP inhibitory promiscuity	-	0.8709	87.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5891	58.91%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8989	89.89%
Skin irritation	-	0.7647	76.47%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7169	71.69%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5639	56.39%
skin sensitisation	-	0.8394	83.94%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7933	79.33%
Acute Oral Toxicity (c)	I	0.5398	53.98%
Estrogen receptor binding	+	0.7201	72.01%
Androgen receptor binding	+	0.7730	77.30%
Thyroid receptor binding	+	0.6763	67.63%
Glucocorticoid receptor binding	+	0.7003	70.03%
Aromatase binding	+	0.6522	65.22%
PPAR gamma	+	0.7918	79.18%
Honey bee toxicity	-	0.6575	65.75%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9002	90.02%

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	99.99%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.56%	91.11%
CHEMBL4072	P07858	Cathepsin B	96.62%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.49%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.11%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.71%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.30%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.12%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.63%	95.89%
CHEMBL3837	P07711	Cathepsin L	92.05%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.11%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.96%	95.89%
CHEMBL233	P35372	Mu opioid receptor	90.74%	97.93%
CHEMBL1255126	O15151	Protein Mdm4	90.64%	90.20%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.79%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.76%	97.64%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	88.74%	95.42%
CHEMBL2535	P11166	Glucose transporter	87.24%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.02%	95.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.51%	97.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.46%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.62%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.89%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	80.40%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590007
• LOTUS: LTS0243360
• wikiData: Q105314445