Alokicenone A

Details

• Internal ID: 63748ee4-4678-4b28-bbc8-22af6ff9e4ed
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (4S)-4,9-dihydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
• SMILES (Canonical): CC1=C2C(=CC=C1)C=C3C(CCC(=O)C3=C2O)O
• SMILES (Isomeric): CC1=C2C(=CC=C1)C=C3[C@H](CCC(=O)C3=C2O)O
• InChI: InChI=1S/C15H14O3/c1-8-3-2-4-9-7-10-11(16)5-6-12(17)14(10)15(18)13(8)9/h2-4,7,11,16,18H,5-6H2,1H3/t11-/m0/s1
• InChI Key: AYAHSISUGGHKQM-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL5206055

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6827	68.27%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8840	88.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7553	75.53%
P-glycoprotein inhibitior	-	0.9616	96.16%
P-glycoprotein substrate	-	0.8407	84.07%
CYP3A4 substrate	+	0.5567	55.67%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.7953	79.53%
CYP3A4 inhibition	-	0.8206	82.06%
CYP2C9 inhibition	-	0.6772	67.72%
CYP2C19 inhibition	+	0.5615	56.15%
CYP2D6 inhibition	-	0.8481	84.81%
CYP1A2 inhibition	+	0.9269	92.69%
CYP2C8 inhibition	+	0.4492	44.92%
CYP inhibitory promiscuity	-	0.8083	80.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.4662	46.62%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9428	94.28%
Skin irritation	+	0.5311	53.11%
Skin corrosion	-	0.8773	87.73%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6360	63.60%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	-	0.7314	73.14%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7294	72.94%
Acute Oral Toxicity (c)	III	0.7174	71.74%
Estrogen receptor binding	+	0.7227	72.27%
Androgen receptor binding	-	0.5697	56.97%
Thyroid receptor binding	-	0.7195	71.95%
Glucocorticoid receptor binding	+	0.8253	82.53%
Aromatase binding	-	0.7081	70.81%
PPAR gamma	+	0.6993	69.93%
Honey bee toxicity	-	0.9599	95.99%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8348	83.48%

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	98.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.02%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.64%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.35%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.32%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.68%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.30%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590306
• LOTUS: LTS0142896
• wikiData: Q104920938