Asterriquinone SU-5500

Details

• Internal ID: 83baa3f8-f55d-4e87-ad5c-8325b962ac54
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: [4-hydroxy-2,5-bis[2-(3-methylbut-2-enyl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
• InChI: InChI=1S/C34H32N2O5/c1-18(2)14-16-25-27(21-10-6-8-12-23(21)35-25)29-31(38)32(39)30(34(33(29)40)41-20(5)37)28-22-11-7-9-13-24(22)36-26(28)17-15-19(3)4/h6-15,35-36,38H,16-17H2,1-5H3
• InChI Key: GLHSYPGYNYXAQE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₂N₂O₅
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.23112213 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 7.06
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.8049	80.49%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5920	59.20%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.8607	86.07%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9111	91.11%
BSEP inhibitior	+	0.9935	99.35%
P-glycoprotein inhibitior	+	0.8848	88.48%
P-glycoprotein substrate	-	0.7488	74.88%
CYP3A4 substrate	+	0.5866	58.66%
CYP2C9 substrate	+	0.7965	79.65%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.6851	68.51%
CYP2C9 inhibition	+	0.6799	67.99%
CYP2C19 inhibition	+	0.6294	62.94%
CYP2D6 inhibition	-	0.5125	51.25%
CYP1A2 inhibition	+	0.7012	70.12%
CYP2C8 inhibition	+	0.4480	44.80%
CYP inhibitory promiscuity	+	0.7358	73.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4511	45.11%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8482	84.82%
Skin irritation	-	0.8074	80.74%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7497	74.97%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6803	68.03%
skin sensitisation	-	0.8499	84.99%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6010	60.10%
Acute Oral Toxicity (c)	III	0.5754	57.54%
Estrogen receptor binding	+	0.8117	81.17%
Androgen receptor binding	+	0.7095	70.95%
Thyroid receptor binding	+	0.6101	61.01%
Glucocorticoid receptor binding	+	0.7860	78.60%
Aromatase binding	+	0.5654	56.54%
PPAR gamma	+	0.7876	78.76%
Honey bee toxicity	-	0.7932	79.32%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9832	98.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.13%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.60%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	91.07%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.93%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.06%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.71%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.94%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.36%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.67%	91.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.06%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10840361
• LOTUS: LTS0109030
• wikiData: Q75066739