3-[(6a,10b-Dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl)methyl]-2-methoxy-5,6-dimethylpyran-4-one

Details

• Internal ID: a9453eaa-3c78-4503-90ad-1ff1612f1a90
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 3-[(6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl)methyl]-2-methoxy-5,6-dimethylpyran-4-one
• InChI: InChI=1S/C25H34O4/c1-15-8-9-20-24(4,12-10-21-25(20,5)11-7-13-28-21)19(15)14-18-22(26)16(2)17(3)29-23(18)27-6/h7,13,19-21H,1,8-12,14H2,2-6H3
• InChI Key: SCHPGLGCBCJZKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₄
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.24570956 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.50
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.7412	74.12%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7071	70.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8478	84.78%
OATP1B3 inhibitior	+	0.8285	82.85%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9375	93.75%
P-glycoprotein inhibitior	+	0.6768	67.68%
P-glycoprotein substrate	-	0.6955	69.55%
CYP3A4 substrate	+	0.6904	69.04%
CYP2C9 substrate	-	0.6044	60.44%
CYP2D6 substrate	-	0.8192	81.92%
CYP3A4 inhibition	-	0.6561	65.61%
CYP2C9 inhibition	-	0.8751	87.51%
CYP2C19 inhibition	-	0.5881	58.81%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	+	0.5398	53.98%
CYP2C8 inhibition	+	0.5700	57.00%
CYP inhibitory promiscuity	-	0.6406	64.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7082	70.82%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9152	91.52%
Skin irritation	-	0.7170	71.70%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8936	89.36%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6424	64.24%
skin sensitisation	-	0.7943	79.43%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7254	72.54%
Acute Oral Toxicity (c)	III	0.3815	38.15%
Estrogen receptor binding	+	0.7092	70.92%
Androgen receptor binding	+	0.6829	68.29%
Thyroid receptor binding	+	0.6364	63.64%
Glucocorticoid receptor binding	+	0.8022	80.22%
Aromatase binding	+	0.7483	74.83%
PPAR gamma	+	0.7004	70.04%
Honey bee toxicity	-	0.7804	78.04%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9971	99.71%

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	95.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.61%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.74%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.23%	93.99%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.41%	92.62%
CHEMBL1871	P10275	Androgen Receptor	86.36%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.99%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.84%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.43%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11749900
• LOTUS: LTS0188604
• wikiData: Q104197163