N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

Details

• Internal ID: 00c28f0f-fa79-40fb-8124-48fc6007ad9d
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CNC3=C2C(=C(C=C3)O)C4=C(C=CC5=C4C(=CN5)CCNC(=O)C=CC6=CC=C(C=C6)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CNC3=C2C(=C(C=C3)O)C4=C(C=CC5=C4C(=CN5)CCNC(=O)C=CC6=CC=C(C=C6)O)O)O
• InChI: InChI=1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)
• InChI Key: ZPNFTINOYMQICL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₆N₄O₇
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.25839950 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.89
• H-Bond Acceptor: 7
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	-	0.8896	88.96%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7373	73.73%
OATP2B1 inhibitior	+	0.5802	58.02%
OATP1B1 inhibitior	+	0.8784	87.84%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.6361	63.61%
BSEP inhibitior	+	0.9853	98.53%
P-glycoprotein inhibitior	+	0.8216	82.16%
P-glycoprotein substrate	+	0.5980	59.80%
CYP3A4 substrate	+	0.6190	61.90%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8002	80.02%
CYP3A4 inhibition	+	0.8715	87.15%
CYP2C9 inhibition	+	0.7265	72.65%
CYP2C19 inhibition	+	0.5242	52.42%
CYP2D6 inhibition	-	0.8342	83.42%
CYP1A2 inhibition	-	0.6143	61.43%
CYP2C8 inhibition	+	0.8674	86.74%
CYP inhibitory promiscuity	+	0.6707	67.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5715	57.15%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9227	92.27%
Skin irritation	-	0.7746	77.46%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7341	73.41%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.8323	83.23%
skin sensitisation	-	0.9001	90.01%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8163	81.63%
Acute Oral Toxicity (c)	III	0.6463	64.63%
Estrogen receptor binding	+	0.7850	78.50%
Androgen receptor binding	+	0.8339	83.39%
Thyroid receptor binding	+	0.6017	60.17%
Glucocorticoid receptor binding	+	0.6638	66.38%
Aromatase binding	+	0.5491	54.91%
PPAR gamma	+	0.7448	74.48%
Honey bee toxicity	-	0.8239	82.39%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.4861	48.61%

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	99.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.05%	94.45%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	94.57%	97.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.21%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.98%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.78%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.27%	98.95%
CHEMBL4208	P20618	Proteasome component C5	92.76%	90.00%
CHEMBL1914	P06276	Butyrylcholinesterase	92.69%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.59%	89.00%
CHEMBL2535	P11166	Glucose transporter	92.48%	98.75%
CHEMBL3194	P02766	Transthyretin	91.69%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.20%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.34%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.06%	93.99%
CHEMBL1255126	O15151	Protein Mdm4	89.17%	90.20%
CHEMBL255	P29275	Adenosine A2b receptor	89.04%	98.59%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.67%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	87.11%	94.75%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	82.97%	83.65%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.74%	95.48%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 85155908
• LOTUS: LTS0039430
• wikiData: Q105381015