10-hydroxy-3-methyl-4,4a,9a,10-tetrahydro-1H-anthracen-9-one

Details

• Internal ID: afb55e5b-ab38-4c6d-ad5a-dd14a07e5fb9
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 10-hydroxy-3-methyl-4,4a,9a,10-tetrahydro-1H-anthracen-9-one
• InChI: InChI=1S/C15H16O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-6,12-13,15,17H,7-8H2,1H3
• InChI Key: VGPZTHUCGDCDIX-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	+	0.7790	77.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6931	69.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7696	76.96%
P-glycoprotein inhibitior	-	0.9580	95.80%
P-glycoprotein substrate	-	0.9000	90.00%
CYP3A4 substrate	+	0.5620	56.20%
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	-	0.8067	80.67%
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	-	0.7486	74.86%
Skin irritation	-	0.5455	54.55%
Skin corrosion	-	0.9218	92.18%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6104	61.04%
Micronuclear	-	0.7685	76.85%
Hepatotoxicity	+	0.6199	61.99%
skin sensitisation	+	0.6947	69.47%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7873	78.73%
Acute Oral Toxicity (c)	III	0.6505	65.05%
Estrogen receptor binding	-	0.5759	57.59%
Androgen receptor binding	+	0.6111	61.11%
Thyroid receptor binding	-	0.7081	70.81%
Glucocorticoid receptor binding	-	0.6098	60.98%
Aromatase binding	-	0.6829	68.29%
PPAR gamma	-	0.5345	53.45%
Honey bee toxicity	-	0.9069	90.69%
Biodegradation	-	0.7500	75.00%
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	97.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.77%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.11%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.60%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.72%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.60%	86.33%

Plants that contains it

• Rubia cordifolia

Cross-Links

• PubChem: 162919335
• LOTUS: LTS0057762
• wikiData: Q105285956