8-Hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one

Details

• Internal ID: 650d2bc7-cddc-4511-9d70-b74421a6abed
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one
• InChI: InChI=1S/C15H22O3/c1-14(17)6-4-11-10(9-14)3-7-15(2)13(11)12(16)5-8-18-15/h3,7,10-11,13,17H,4-6,8-9H2,1-2H3
• InChI Key: YBLKAJOTCRDLGS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 3
• 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	+	0.9965	99.65%
Caco-2	+	0.8194	81.94%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6782	67.82%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7201	72.01%
BSEP inhibitior	-	0.7906	79.06%
P-glycoprotein inhibitior	-	0.9389	93.89%
P-glycoprotein substrate	-	0.8538	85.38%
CYP3A4 substrate	+	0.6391	63.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8236	82.36%
CYP3A4 inhibition	-	0.7212	72.12%
CYP2C9 inhibition	-	0.8792	87.92%
CYP2C19 inhibition	-	0.8506	85.06%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	-	0.7257	72.57%
CYP2C8 inhibition	-	0.8469	84.69%
CYP inhibitory promiscuity	-	0.9756	97.56%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6003	60.03%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.9585	95.85%
Skin irritation	-	0.7271	72.71%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	-	0.6571	65.71%
Human Ether-a-go-go-Related Gene inhibition	-	0.5893	58.93%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	-	0.7770	77.70%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4517	45.17%
Estrogen receptor binding	+	0.5701	57.01%
Androgen receptor binding	-	0.5615	56.15%
Thyroid receptor binding	+	0.6219	62.19%
Glucocorticoid receptor binding	+	0.6179	61.79%
Aromatase binding	-	0.6400	64.00%
PPAR gamma	-	0.6683	66.83%
Honey bee toxicity	-	0.8740	87.40%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8352	83.52%

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	96.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.85%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.75%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.48%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.87%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.00%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	86.21%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.12%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.96%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.39%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.78%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815424
• LOTUS: LTS0256565
• wikiData: Q104201536