3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone

Details

• Internal ID: 8f500870-eb36-456d-884b-50562e855ee0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C35H52N8O8/c1-18(2)13-25-32(48)39-20(4)31(47)37-16-29(46)42-30(21(5)45)35(51)43-12-8-11-28(43)19(3)38-27(17-44)34(50)41-26(33(49)40-25)14-22-15-36-24-10-7-6-9-23(22)24/h6-7,9-10,15,18-21,25-28,30,36,38,44-45H,8,11-14,16-17H2,1-5H3,(H,37,47)(H,39,48)(H,40,49)(H,41,50)(H,42,46)
• InChI Key: RLMOZCUGBLYMNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂N₈O₈
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.39081065 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -1.44
• H-Bond Acceptor: 9
• H-Bond Donor: 9
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8625	86.25%
Caco-2	-	0.8756	87.56%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5491	54.91%
OATP2B1 inhibitior	+	0.5495	54.95%
OATP1B1 inhibitior	+	0.8624	86.24%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8399	83.99%
P-glycoprotein inhibitior	+	0.7289	72.89%
P-glycoprotein substrate	+	0.8434	84.34%
CYP3A4 substrate	+	0.6930	69.30%
CYP2C9 substrate	-	0.6127	61.27%
CYP2D6 substrate	-	0.6913	69.13%
CYP3A4 inhibition	-	0.8416	84.16%
CYP2C9 inhibition	-	0.9072	90.72%
CYP2C19 inhibition	-	0.8938	89.38%
CYP2D6 inhibition	-	0.9288	92.88%
CYP1A2 inhibition	-	0.9302	93.02%
CYP2C8 inhibition	+	0.4746	47.46%
CYP inhibitory promiscuity	-	0.8945	89.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6408	64.08%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9304	93.04%
Skin irritation	-	0.7868	78.68%
Skin corrosion	-	0.9306	93.06%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4882	48.82%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.8943	89.43%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7324	73.24%
Acute Oral Toxicity (c)	III	0.6427	64.27%
Estrogen receptor binding	+	0.7838	78.38%
Androgen receptor binding	+	0.5391	53.91%
Thyroid receptor binding	+	0.5452	54.52%
Glucocorticoid receptor binding	+	0.6133	61.33%
Aromatase binding	+	0.6455	64.55%
PPAR gamma	+	0.7346	73.46%
Honey bee toxicity	-	0.7979	79.79%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.3981	39.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.16%	88.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.06%	90.08%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.61%	96.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.97%	85.14%
CHEMBL228	P31645	Serotonin transporter	94.63%	95.51%
CHEMBL1937	Q92769	Histone deacetylase 2	94.11%	94.75%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.04%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.98%	95.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	93.74%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.69%	93.99%
CHEMBL3524	P56524	Histone deacetylase 4	93.17%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.16%	89.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	90.81%	92.12%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.63%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.37%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.74%	95.89%
CHEMBL1949	P62937	Cyclophilin A	87.68%	98.57%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.19%	95.83%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.98%	96.39%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.86%	83.10%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	84.87%	91.43%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	84.30%	96.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.80%	93.03%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	83.32%	96.11%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.27%	99.18%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.11%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.85%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.37%	98.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.11%	90.24%
CHEMBL2443	P49862	Kallikrein 7	80.79%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.43%	97.14%
CHEMBL4071	P08311	Cathepsin G	80.33%	94.64%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.25%	97.50%
CHEMBL4208	P20618	Proteasome component C5	80.23%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.16%	92.62%

Plants that contains it

• Psammosilene tunicoides

Cross-Links

• PubChem: 162925688
• LOTUS: LTS0265602
• wikiData: Q105240285