13-Ethyl-4-(1H-indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

Details

• Internal ID: e31e8530-9f20-4dba-8407-755a76d6fcd7
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
• SMILES (Canonical): CCC1C(=O)NC(=C)C(=O)N(CC(=O)NC(C2=NC(=CS2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC3=CNC4=C3C=C(C=C4)OC)CC5=CNC6=CC=CC=C65)C)C
• SMILES (Isomeric): CCC1C(=O)NC(=C)C(=O)N(CC(=O)NC(C2=NC(=CS2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC3=CNC4=C3C=C(C=C4)OC)CC5=CNC6=CC=CC=C65)C)C
• InChI: InChI=1S/C41H46N10O8S/c1-6-28-37(55)46-22(3)41(58)51(4)19-35(53)45-21(2)40-50-33(20-60-40)39(57)49-32(13-23-16-42-29-10-8-7-9-26(23)29)38(56)48-31(36(54)44-18-34(52)47-28)14-24-17-43-30-12-11-25(59-5)15-27(24)30/h7-12,15-17,20-21,28,31-32,42-43H,3,6,13-14,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)
• InChI Key: PSBVOIWKVJOOJJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₆N₁₀O₈S
• Molecular Weight: 838.90 g/mol
• Exact Mass: 838.32207964 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

• 13-Ethyl-4-(1H-indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9406	94.06%
Caco-2	-	0.8667	86.67%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4342	43.42%
OATP2B1 inhibitior	+	0.5718	57.18%
OATP1B1 inhibitior	+	0.8483	84.83%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8649	86.49%
BSEP inhibitior	+	0.9901	99.01%
P-glycoprotein inhibitior	+	0.7869	78.69%
P-glycoprotein substrate	+	0.8190	81.90%
CYP3A4 substrate	+	0.7377	73.77%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	+	0.8050	80.50%
CYP2C9 inhibition	-	0.5476	54.76%
CYP2C19 inhibition	+	0.5097	50.97%
CYP2D6 inhibition	-	0.8556	85.56%
CYP1A2 inhibition	-	0.7807	78.07%
CYP2C8 inhibition	+	0.7718	77.18%
CYP inhibitory promiscuity	+	0.6424	64.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5485	54.85%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9152	91.52%
Skin irritation	-	0.7637	76.37%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	+	0.5009	50.09%
Human Ether-a-go-go-Related Gene inhibition	+	0.6938	69.38%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8486	84.86%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7525	75.25%
Acute Oral Toxicity (c)	III	0.6055	60.55%
Estrogen receptor binding	+	0.8257	82.57%
Androgen receptor binding	+	0.7775	77.75%
Thyroid receptor binding	+	0.6468	64.68%
Glucocorticoid receptor binding	+	0.6239	62.39%
Aromatase binding	+	0.6278	62.78%
PPAR gamma	+	0.7561	75.61%
Honey bee toxicity	-	0.6885	68.85%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9696	96.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.30%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	98.69%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	98.29%	98.59%
CHEMBL240	Q12809	HERG	97.90%	89.76%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.59%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	96.95%	92.62%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	96.65%	92.67%
CHEMBL226	P30542	Adenosine A1 receptor	96.55%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.66%	95.56%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	93.50%	96.39%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.87%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.46%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.04%	91.49%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.72%	97.64%
CHEMBL4040	P28482	MAP kinase ERK2	91.68%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.38%	99.23%
CHEMBL2535	P11166	Glucose transporter	90.57%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.27%	93.03%
CHEMBL4208	P20618	Proteasome component C5	90.23%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.30%	92.94%
CHEMBL228	P31645	Serotonin transporter	88.71%	95.51%
CHEMBL1937	Q92769	Histone deacetylase 2	87.88%	94.75%
CHEMBL4531	P17931	Galectin-3	87.12%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.62%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.50%	91.07%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.14%	96.67%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	85.08%	96.69%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.98%	99.15%
CHEMBL1980	Q14524	Sodium channel protein type V alpha subunit	84.91%	92.50%
CHEMBL2443	P49862	Kallikrein 7	84.40%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.85%	90.17%
CHEMBL3891	P07384	Calpain 1	82.96%	93.04%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.77%	93.10%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.37%	97.53%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.01%	95.53%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	81.90%	95.71%
CHEMBL1907	P15144	Aminopeptidase N	81.31%	93.31%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.09%	82.86%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.98%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.96%	93.65%
CHEMBL2736	Q14833	Metabotropic glutamate receptor 4	80.89%	97.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.82%	95.50%
CHEMBL4530	P00488	Coagulation factor XIII	80.69%	96.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.49%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10795601
• LOTUS: LTS0164526
• wikiData: Q77489062