7-Methoxy-3a,10b-dimethyl-1,2,3,3aalpha,5aalpha,7,10bbeta,10calpha-octahydro-4H,9H-furo(2,3',4'

Details

• Internal ID: a244ba50-491f-4730-869a-12f232070b81
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
• SMILES (Canonical): CC12CCCC3(C1C(C=C4C2=CC(=O)OC4OC)OC3=O)C
• SMILES (Isomeric): CC12CCCC3(C1C(C=C4C2=CC(=O)OC4OC)OC3=O)C
• InChI: InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3
• InChI Key: XFWZBMTTXLUWKW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₅
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.13107373 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.7666	76.66%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7326	73.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8795	87.95%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8812	88.12%
P-glycoprotein inhibitior	-	0.7205	72.05%
P-glycoprotein substrate	-	0.7984	79.84%
CYP3A4 substrate	+	0.6185	61.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.7630	76.30%
CYP2C9 inhibition	-	0.8605	86.05%
CYP2C19 inhibition	-	0.9091	90.91%
CYP2D6 inhibition	-	0.9289	92.89%
CYP1A2 inhibition	+	0.5231	52.31%
CYP2C8 inhibition	-	0.7970	79.70%
CYP inhibitory promiscuity	-	0.7687	76.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4423	44.23%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9590	95.90%
Skin irritation	-	0.5601	56.01%
Skin corrosion	-	0.8660	86.60%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7506	75.06%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	-	0.7768	77.68%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7451	74.51%
Acute Oral Toxicity (c)	III	0.3582	35.82%
Estrogen receptor binding	+	0.7341	73.41%
Androgen receptor binding	+	0.6277	62.77%
Thyroid receptor binding	-	0.5674	56.74%
Glucocorticoid receptor binding	+	0.6643	66.43%
Aromatase binding	-	0.5829	58.29%
PPAR gamma	+	0.7568	75.68%
Honey bee toxicity	-	0.7776	77.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9827	98.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	88.72%	89.63%
CHEMBL2581	P07339	Cathepsin D	87.90%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.30%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.40%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.73%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.48%	99.23%

Plants that contains it

• Juniperus communis

Cross-Links

• PubChem: 99703
• LOTUS: LTS0141701
• wikiData: Q105327351