CID 10056224

Details

• Internal ID: a7abcf33-21d6-4b11-8383-ed26da1e737e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,9S,15S,21S)-9-[hydroxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• InChI: InChI=1S/C42H54N8O9/c1-23(2)12-13-25-17-26(14-15-32(25)59-5)38(54)37-41(57)46-20-33(51)47-30(18-27-19-43-29-10-7-6-9-28(27)29)42(58)50-16-8-11-31(50)39(55)44-21-34(52)48-36(24(3)4)40(56)45-22-35(53)49-37/h6-7,9-10,12,14-15,17,19,24,30-31,36-38,43,54H,8,11,13,16,18,20-22H2,1-5H3,(H,44,55)(H,45,56)(H,46,57)(H,47,51)(H,48,52)(H,49,53)/t30-,31-,36-,37-,38?/m0/s1
• InChI Key: AKYTXQMNKDSGBV-FLCVPYSCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₄N₈O₉
• Molecular Weight: 814.90 g/mol
• Exact Mass: 814.40137533 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 0.42
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9339	93.39%
Caco-2	-	0.8733	87.33%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7294	72.94%
OATP2B1 inhibitior	+	0.5658	56.58%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9079	90.79%
MATE1 inhibitior	-	0.8468	84.68%
OCT2 inhibitior	-	0.8317	83.17%
BSEP inhibitior	+	0.9691	96.91%
P-glycoprotein inhibitior	+	0.7844	78.44%
P-glycoprotein substrate	+	0.8570	85.70%
CYP3A4 substrate	+	0.7220	72.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7628	76.28%
CYP3A4 inhibition	-	0.6521	65.21%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.7638	76.38%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	-	0.8392	83.92%
CYP2C8 inhibition	+	0.6554	65.54%
CYP inhibitory promiscuity	-	0.6982	69.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5970	59.70%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9197	91.97%
Skin irritation	-	0.7729	77.29%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6628	66.28%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8809	88.09%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8325	83.25%
Acute Oral Toxicity (c)	III	0.6674	66.74%
Estrogen receptor binding	+	0.8205	82.05%
Androgen receptor binding	+	0.6493	64.93%
Thyroid receptor binding	+	0.5704	57.04%
Glucocorticoid receptor binding	+	0.5567	55.67%
Aromatase binding	+	0.6496	64.96%
PPAR gamma	+	0.7700	77.00%
Honey bee toxicity	-	0.7172	71.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9008	90.08%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL249	P25103	Neurokinin 1 receptor	120 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.95%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.15%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	98.58%	92.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.99%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.21%	95.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	94.50%	99.18%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.98%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.62%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	93.52%	83.10%
CHEMBL2535	P11166	Glucose transporter	93.09%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.60%	89.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.52%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.36%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.61%	89.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	90.15%	96.39%
CHEMBL1902	P62942	FK506-binding protein 1A	89.47%	97.05%
CHEMBL1937	Q92769	Histone deacetylase 2	89.16%	94.75%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.79%	96.31%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.42%	93.99%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.26%	88.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.11%	95.56%
CHEMBL2443	P49862	Kallikrein 7	87.61%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.91%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.41%	82.38%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.88%	97.64%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.73%	92.68%
CHEMBL255	P29275	Adenosine A2b receptor	85.60%	98.59%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	85.28%	91.43%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.80%	96.90%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.55%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.09%	97.14%
CHEMBL4208	P20618	Proteasome component C5	83.28%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.76%	94.00%
CHEMBL1949	P62937	Cyclophilin A	81.58%	98.57%
CHEMBL240	Q12809	HERG	81.50%	89.76%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	81.38%	99.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10056224
• LOTUS: LTS0186118
• wikiData: Q77571465