Benzocamphorin D

Details

• Internal ID: ffaf1679-13d7-43a3-ad00-bcbaa1875151
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 4,7-dimethoxy-5-[(7-methoxy-6-methyl-1,3-benzodioxol-4-yl)oxy]-6-methyl-1,3-benzodioxole
• SMILES (Canonical): CC1=CC(=C2C(=C1OC)OCO2)OC3=C(C4=C(C(=C3C)OC)OCO4)OC
• SMILES (Isomeric): CC1=CC(=C2C(=C1OC)OCO2)OC3=C(C4=C(C(=C3C)OC)OCO4)OC
• InChI: InChI=1S/C19H20O8/c1-9-6-11(15-17(12(9)20-3)24-7-23-15)27-14-10(2)13(21-4)18-19(16(14)22-5)26-8-25-18/h6H,7-8H2,1-5H3
• InChI Key: UWSFOKXOTLMKRU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₈
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.11581759 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.8531	85.31%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5825	58.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9763	97.63%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8232	82.32%
P-glycoprotein inhibitior	-	0.5467	54.67%
P-glycoprotein substrate	-	0.8775	87.75%
CYP3A4 substrate	-	0.5665	56.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6934	69.34%
CYP3A4 inhibition	+	0.7710	77.10%
CYP2C9 inhibition	+	0.8459	84.59%
CYP2C19 inhibition	+	0.9297	92.97%
CYP2D6 inhibition	+	0.6534	65.34%
CYP1A2 inhibition	+	0.6333	63.33%
CYP2C8 inhibition	-	0.6996	69.96%
CYP inhibitory promiscuity	+	0.9262	92.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9208	92.08%
Carcinogenicity (trinary)	Warning	0.3916	39.16%
Eye corrosion	-	0.9841	98.41%
Eye irritation	+	0.7234	72.34%
Skin irritation	-	0.8144	81.44%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4340	43.40%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.5823	58.23%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7255	72.55%
Acute Oral Toxicity (c)	III	0.6166	61.66%
Estrogen receptor binding	+	0.9011	90.11%
Androgen receptor binding	-	0.5930	59.30%
Thyroid receptor binding	+	0.7505	75.05%
Glucocorticoid receptor binding	+	0.8271	82.71%
Aromatase binding	+	0.6857	68.57%
PPAR gamma	+	0.6723	67.23%
Honey bee toxicity	-	0.9009	90.09%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9396	93.96%

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	94.26%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.80%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.90%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.11%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.65%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.05%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.81%	92.62%
CHEMBL2535	P11166	Glucose transporter	80.83%	98.75%
CHEMBL1871	P10275	Androgen Receptor	80.13%	96.43%

Plants that contains it

• Acanthus ebracteatus
• Asystasia intrusa

Cross-Links

• PubChem: 54670182
• LOTUS: LTS0237813
• wikiData: Q105003856