[4-hydroxy-2,5-bis[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

Details

• Internal ID: 85f625ce-e3d0-439c-af32-43e00054f636
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: [4-hydroxy-2,5-bis[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
• InChI: InChI=1S/C36H36N2O5/c1-20(2)14-16-31-25(23-10-6-8-12-29(23)37-31)18-27-33(40)34(41)28(36(35(27)42)43-22(5)39)19-26-24-11-7-9-13-30(24)38-32(26)17-15-21(3)4/h6-15,37-38,40H,16-19H2,1-5H3
• InChI Key: OKRFRAUPCZMOFM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆N₂O₅
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.26242225 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 7.23
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.8449	84.49%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5111	51.11%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8131	81.31%
OATP1B3 inhibitior	+	0.8929	89.29%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9880	98.80%
P-glycoprotein inhibitior	+	0.8903	89.03%
P-glycoprotein substrate	-	0.7574	75.74%
CYP3A4 substrate	+	0.5967	59.67%
CYP2C9 substrate	+	0.7965	79.65%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.5608	56.08%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.5502	55.02%
CYP1A2 inhibition	+	0.6970	69.70%
CYP2C8 inhibition	+	0.4622	46.22%
CYP inhibitory promiscuity	+	0.6606	66.06%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5070	50.70%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9030	90.30%
Skin irritation	-	0.7869	78.69%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8033	80.33%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5801	58.01%
skin sensitisation	-	0.8472	84.72%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6780	67.80%
Acute Oral Toxicity (c)	III	0.5447	54.47%
Estrogen receptor binding	+	0.7678	76.78%
Androgen receptor binding	+	0.6781	67.81%
Thyroid receptor binding	+	0.5487	54.87%
Glucocorticoid receptor binding	+	0.7073	70.73%
Aromatase binding	+	0.5677	56.77%
PPAR gamma	+	0.6924	69.24%
Honey bee toxicity	-	0.7619	76.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	98.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.25%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.33%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	92.47%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.29%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.72%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.03%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.32%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.74%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	83.53%	91.49%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.95%	94.62%
CHEMBL2535	P11166	Glucose transporter	81.80%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10507396
• LOTUS: LTS0044817
• wikiData: Q104193462