Okicenone

Details

• Internal ID: f5df655f-81e2-4a64-8ab3-19dbd9226993
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 4,6,9-trihydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
• InChI: InChI=1S/C15H14O4/c1-7-4-9(16)5-8-6-10-11(17)2-3-12(18)14(10)15(19)13(7)8/h4-6,11,16-17,19H,2-3H2,1H3
• InChI Key: LIETVYHJBSLSSW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 137018-54-3
• 4,6,9-Trihydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
• CHEMBL1240971
• SCHEMBL17866977
• DTXSID80929664
• 3,4-Dihydro-4,6,9-trihydroxy-8-methyl-1(2H)-anthracenone
• BDBM50326011
• AKOS040749061
• 1(2H)-Anthracenone, 3,4-dihydro-4,6,9-trihydroxy-8-methyl-
• 4,6,9-Trihydroxy-8-methyl-3,4-dihydroanthracen-1(2H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.5264	52.64%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8712	87.12%
OATP2B1 inhibitior	-	0.7107	71.07%
OATP1B1 inhibitior	+	0.8842	88.42%
OATP1B3 inhibitior	+	0.9701	97.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9321	93.21%
BSEP inhibitior	-	0.7344	73.44%
P-glycoprotein inhibitior	-	0.9661	96.61%
P-glycoprotein substrate	-	0.8500	85.00%
CYP3A4 substrate	+	0.5435	54.35%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.7953	79.53%
CYP3A4 inhibition	-	0.6732	67.32%
CYP2C9 inhibition	-	0.6777	67.77%
CYP2C19 inhibition	+	0.5058	50.58%
CYP2D6 inhibition	-	0.8228	82.28%
CYP1A2 inhibition	+	0.9369	93.69%
CYP2C8 inhibition	-	0.6032	60.32%
CYP inhibitory promiscuity	-	0.8164	81.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.5132	51.32%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.7278	72.78%
Skin irritation	-	0.5258	52.58%
Skin corrosion	-	0.8934	89.34%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6578	65.78%
Micronuclear	-	0.5841	58.41%
Hepatotoxicity	+	0.6729	67.29%
skin sensitisation	-	0.8119	81.19%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6232	62.32%
Acute Oral Toxicity (c)	III	0.7332	73.32%
Estrogen receptor binding	+	0.7295	72.95%
Androgen receptor binding	-	0.5176	51.76%
Thyroid receptor binding	-	0.7092	70.92%
Glucocorticoid receptor binding	+	0.7507	75.07%
Aromatase binding	-	0.7264	72.64%
PPAR gamma	+	0.6924	69.24%
Honey bee toxicity	-	0.9090	90.90%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8692	86.92%

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	98.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.15%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.77%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.35%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.95%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.20%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	81.05%	93.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.98%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.15%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132015
• LOTUS: LTS0075841
• wikiData: Q82904704