10-hydroxy-2-methyl-4,4a,9a,10-tetrahydro-1H-anthracen-9-one

Details

• Internal ID: 283f6195-0e5e-435e-8aca-3862b80bf161
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 10-hydroxy-2-methyl-4,4a,9a,10-tetrahydro-1H-anthracen-9-one
• SMILES (Canonical): CC1=CCC2C(C1)C(=O)C3=CC=CC=C3C2O
• SMILES (Isomeric): CC1=CCC2C(C1)C(=O)C3=CC=CC=C3C2O
• InChI: InChI=1S/C15H16O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-6,12-14,16H,7-8H2,1H3
• InChI Key: ZFJHEGLUSLQBNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7176	71.76%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6931	69.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6945	69.45%
P-glycoprotein inhibitior	-	0.9501	95.01%
P-glycoprotein substrate	-	0.8746	87.46%
CYP3A4 substrate	+	0.5550	55.50%
CYP2C9 substrate	-	0.7519	75.19%
CYP2D6 substrate	-	0.8020	80.20%
CYP3A4 inhibition	-	0.6082	60.82%
CYP2C9 inhibition	+	0.6180	61.80%
CYP2C19 inhibition	+	0.7228	72.28%
CYP2D6 inhibition	-	0.5714	57.14%
CYP1A2 inhibition	+	0.9120	91.20%
CYP2C8 inhibition	-	0.8389	83.89%
CYP inhibitory promiscuity	+	0.6101	61.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7924	79.24%
Carcinogenicity (trinary)	Non-required	0.5556	55.56%
Eye corrosion	-	0.9716	97.16%
Eye irritation	-	0.7752	77.52%
Skin irritation	-	0.5455	54.55%
Skin corrosion	-	0.9218	92.18%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6197	61.97%
Micronuclear	-	0.7685	76.85%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.6947	69.47%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7787	77.87%
Acute Oral Toxicity (c)	III	0.6505	65.05%
Estrogen receptor binding	-	0.5385	53.85%
Androgen receptor binding	+	0.6327	63.27%
Thyroid receptor binding	-	0.6898	68.98%
Glucocorticoid receptor binding	-	0.7222	72.22%
Aromatase binding	-	0.7257	72.57%
PPAR gamma	+	0.5258	52.58%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.06%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.45%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.09%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.72%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.33%	86.33%

Plants that contains it

• Crataegus monogyna
• Crataegus sanguinea
• Plocama pendula
• Rubia cordifolia
• Sorbus intermedia
• Sorbus torminalis

Cross-Links

• PubChem: 162971410
• LOTUS: LTS0152068
• wikiData: Q105160104