Alokicenone E

Details

• Internal ID: 27c2b959-8ff3-499a-b5aa-18f31d0bf043
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (2S,4S)-2,4,6,9-tetrahydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
• InChI: InChI=1S/C15H14O5/c1-6-2-8(16)3-7-4-9-10(17)5-11(18)14(19)13(9)15(20)12(6)7/h2-4,10-11,16-18,20H,5H2,1H3/t10-,11-/m0/s1
• InChI Key: BMEMSNHCRBPRKS-QWRGUYRKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	-	0.6969	69.69%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6536	65.36%
OATP2B1 inhibitior	-	0.6983	69.83%
OATP1B1 inhibitior	+	0.8841	88.41%
OATP1B3 inhibitior	+	0.8951	89.51%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7779	77.79%
P-glycoprotein inhibitior	-	0.9620	96.20%
P-glycoprotein substrate	-	0.8204	82.04%
CYP3A4 substrate	+	0.5280	52.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8012	80.12%
CYP3A4 inhibition	-	0.5486	54.86%
CYP2C9 inhibition	+	0.5093	50.93%
CYP2C19 inhibition	-	0.7214	72.14%
CYP2D6 inhibition	-	0.8013	80.13%
CYP1A2 inhibition	+	0.8333	83.33%
CYP2C8 inhibition	-	0.6282	62.82%
CYP inhibitory promiscuity	-	0.6568	65.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5961	59.61%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.5467	54.67%
Skin irritation	+	0.6373	63.73%
Skin corrosion	-	0.8299	82.99%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7204	72.04%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	+	0.5729	57.29%
skin sensitisation	+	0.4816	48.16%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4630	46.30%
Acute Oral Toxicity (c)	III	0.7472	74.72%
Estrogen receptor binding	+	0.7376	73.76%
Androgen receptor binding	+	0.6191	61.91%
Thyroid receptor binding	-	0.6473	64.73%
Glucocorticoid receptor binding	+	0.7376	73.76%
Aromatase binding	-	0.6718	67.18%
PPAR gamma	+	0.6129	61.29%
Honey bee toxicity	-	0.9171	91.71%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9135	91.35%

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	94.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.90%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.74%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.64%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.83%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.84%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.59%	94.00%
CHEMBL4208	P20618	Proteasome component C5	80.16%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.01%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590310
• LOTUS: LTS0082810
• wikiData: Q104938364