2-[(3S,6S,12S,15S,21S,24S,27S,30S,36S,39S,42S,45S,48S)-6-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-39-benzyl-36-[(2S)-butan-2-yl]-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-3,30-bis[(4-hydroxyphenyl)methyl]-45-(1H-imidazol-5-ylmethyl)-42-methyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-1,4,7,10,13,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.015,19]henpentacontan-27-yl]acetic acid;(6E)-2,6-dimethylocta-2,6-diene

Details

• Internal ID: c3ecedb9-6322-4281-8e0a-158d69d7c3ae
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(3S,6S,12S,15S,21S,24S,27S,30S,36S,39S,42S,45S,48S)-6-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-39-benzyl-36-[(2S)-butan-2-yl]-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-3,30-bis[(4-hydroxyphenyl)methyl]-45-(1H-imidazol-5-ylmethyl)-42-methyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-1,4,7,10,13,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.015,19]henpentacontan-27-yl]acetic acid;(6E)-2,6-dimethylocta-2,6-diene
• InChI: InChI=1S/C79H107N19O23.C10H18/c1-5-41(2)65-76(118)83-39-62(104)88-52(32-45-18-22-48(100)23-19-45)71(113)91-55(35-63(105)106)72(114)89-51(26-27-60(81)102)69(111)94-57(36-64(107)108)79(121)98-30-12-17-59(98)75(117)96-66(43(4)99)77(119)84-38-61(103)87-50(15-9-10-28-80)68(110)93-56(33-46-20-24-49(101)25-21-46)78(120)97-29-11-16-58(97)74(116)92-54(34-47-37-82-40-85-47)70(112)86-42(3)67(109)90-53(73(115)95-65)31-44-13-7-6-8-14-44;1-5-10(4)8-6-7-9(2)3/h6-8,13-14,18-25,37,40-43,50-59,65-66,99-101H,5,9-12,15-17,26-36,38-39,80H2,1-4H3,(H2,81,102)(H,82,85)(H,83,118)(H,84,119)(H,86,112)(H,87,103)(H,88,104)(H,89,114)(H,90,109)(H,91,113)(H,92,116)(H,93,110)(H,94,111)(H,95,115)(H,96,117)(H,105,106)(H,107,108);5,7H,6,8H2,1-4H3/b;10-5+/t41-,42-,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-,66-;/m0./s1
• InChI Key: JIPSYXBOWBNSQY-WUMWWSRESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₉H₁₂₅N₁₉O₂₃
• Molecular Weight: 1829.10 g/mol
• Exact Mass: 1827.91957131 g/mol
• Topological Polar Surface Area (TPSA): 652.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.86
• H-Bond Acceptor: 23
• H-Bond Donor: 21
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9222	92.22%
Caco-2	-	0.8638	86.38%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8084	80.84%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9725	97.25%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8827	88.27%
CYP3A4 substrate	+	0.7403	74.03%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8172	81.72%
CYP3A4 inhibition	-	0.7520	75.20%
CYP2C9 inhibition	-	0.8049	80.49%
CYP2C19 inhibition	-	0.7835	78.35%
CYP2D6 inhibition	-	0.9016	90.16%
CYP1A2 inhibition	-	0.8500	85.00%
CYP2C8 inhibition	+	0.8317	83.17%
CYP inhibitory promiscuity	-	0.8302	83.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5376	53.76%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7718	77.18%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.6678	66.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7263	72.63%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5589	55.89%
skin sensitisation	-	0.8641	86.41%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5878	58.78%
Acute Oral Toxicity (c)	III	0.5965	59.65%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.7407	74.07%
Thyroid receptor binding	+	0.7719	77.19%
Glucocorticoid receptor binding	+	0.8254	82.54%
Aromatase binding	+	0.8035	80.35%
PPAR gamma	+	0.7514	75.14%
Honey bee toxicity	-	0.6660	66.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9688	96.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.57%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.55%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	99.14%	91.38%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	98.29%	82.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.82%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.51%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.01%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.93%	95.89%
CHEMBL4071	P08311	Cathepsin G	96.14%	94.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.87%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	95.50%	90.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	94.19%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.59%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.27%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.99%	90.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.86%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.02%	99.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.03%	99.18%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	90.36%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.13%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.11%	93.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.59%	100.00%
CHEMBL4447	Q9Y337	Kallikrein 5	86.50%	87.50%
CHEMBL2443	P49862	Kallikrein 7	86.38%	94.00%
CHEMBL2535	P11166	Glucose transporter	86.27%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.07%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	85.10%	97.05%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.00%	99.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.81%	95.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.45%	97.23%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.71%	97.53%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.25%	95.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.23%	96.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.21%	96.90%
CHEMBL217	P14416	Dopamine D2 receptor	80.92%	95.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802130
• LOTUS: LTS0191153
• wikiData: Q105129258