[4a,7,7,10a-tetramethyl-3-(oxiran-2-yl)-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]methyl acetate

Details

• Internal ID: 7e6093de-76b2-4d4d-b9be-c24d9140380c
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: [4a,7,7,10a-tetramethyl-3-(oxiran-2-yl)-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]methyl acetate
• InChI: InChI=1S/C22H36O4/c1-15(23)25-14-22(18-13-24-18)12-8-17-20(4)10-6-9-19(2,3)16(20)7-11-21(17,5)26-22/h16-18H,6-14H2,1-5H3
• InChI Key: QLFSWDVLYHGOBQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.50
• 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	+	0.9531	95.31%
Caco-2	+	0.6318	63.18%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7579	75.79%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8132	81.32%
P-glycoprotein inhibitior	-	0.5810	58.10%
P-glycoprotein substrate	-	0.8725	87.25%
CYP3A4 substrate	+	0.6440	64.40%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8505	85.05%
CYP3A4 inhibition	-	0.8958	89.58%
CYP2C9 inhibition	-	0.6655	66.55%
CYP2C19 inhibition	-	0.6987	69.87%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	-	0.8115	81.15%
CYP2C8 inhibition	-	0.6214	62.14%
CYP inhibitory promiscuity	-	0.7829	78.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6457	64.57%
Eye corrosion	-	0.9705	97.05%
Eye irritation	-	0.7481	74.81%
Skin irritation	-	0.8413	84.13%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6519	65.19%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.7601	76.01%
skin sensitisation	-	0.7865	78.65%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4792	47.92%
Acute Oral Toxicity (c)	III	0.4737	47.37%
Estrogen receptor binding	+	0.8776	87.76%
Androgen receptor binding	+	0.5726	57.26%
Thyroid receptor binding	+	0.6109	61.09%
Glucocorticoid receptor binding	+	0.8284	82.84%
Aromatase binding	+	0.6923	69.23%
PPAR gamma	+	0.6348	63.48%
Honey bee toxicity	-	0.8384	83.84%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9254	92.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.79%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.09%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.68%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.91%	95.50%
CHEMBL5028	O14672	ADAM10	83.37%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.01%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.78%	91.19%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	82.68%	100.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.52%	91.65%
CHEMBL4040	P28482	MAP kinase ERK2	82.52%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.70%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.63%	96.38%

Plants that contains it

• Picradeniopsis multiflora

Cross-Links

• PubChem: 162929556
• LOTUS: LTS0221757
• wikiData: Q105223557