(7R)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-7,8-dihydrobenzo[f][1,3]benzodioxole

Details

• Internal ID: cdb3f830-8fed-42cf-bd35-697188f74d62
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: (7R)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-7,8-dihydrobenzo[f][1,3]benzodioxole
• InChI: InChI=1S/C21H22O4/c1-12-7-15-9-19-20(25-11-24-19)10-16(15)21(13(12)2)14-5-6-17(22-3)18(8-14)23-4/h5-6,8-10,12H,7,11H2,1-4H3/t12-/m1/s1
• InChI Key: IIJAVQSUNJGRAT-GFCCVEGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₄
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.15180918 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.45
• 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	+	0.9963	99.63%
Caco-2	+	0.9600	96.00%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5895	58.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8564	85.64%
P-glycoprotein inhibitior	+	0.7894	78.94%
P-glycoprotein substrate	-	0.7163	71.63%
CYP3A4 substrate	+	0.5673	56.73%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.6718	67.18%
CYP3A4 inhibition	+	0.9392	93.92%
CYP2C9 inhibition	+	0.8317	83.17%
CYP2C19 inhibition	+	0.8972	89.72%
CYP2D6 inhibition	+	0.5275	52.75%
CYP1A2 inhibition	+	0.6762	67.62%
CYP2C8 inhibition	+	0.5640	56.40%
CYP inhibitory promiscuity	+	0.9574	95.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9508	95.08%
Carcinogenicity (trinary)	Non-required	0.4401	44.01%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.7756	77.56%
Skin irritation	-	0.7717	77.17%
Skin corrosion	-	0.9613	96.13%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8808	88.08%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6409	64.09%
skin sensitisation	-	0.7239	72.39%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6850	68.50%
Acute Oral Toxicity (c)	III	0.5874	58.74%
Estrogen receptor binding	+	0.8261	82.61%
Androgen receptor binding	-	0.5450	54.50%
Thyroid receptor binding	+	0.7963	79.63%
Glucocorticoid receptor binding	+	0.8359	83.59%
Aromatase binding	+	0.5282	52.82%
PPAR gamma	+	0.7671	76.71%
Honey bee toxicity	-	0.7848	78.48%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.77%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL5747	Q92793	CREB-binding protein	95.07%	95.12%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.84%	92.94%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	93.08%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL3438	Q05513	Protein kinase C zeta	92.41%	88.48%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.43%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.73%	94.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	89.94%	82.67%
CHEMBL5903	Q04771	Activin receptor type-1	89.47%	89.93%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	87.98%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.37%	95.89%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.67%	95.53%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.16%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.23%	94.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.15%	96.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.90%	86.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.66%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.63%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.11%	99.17%
CHEMBL1944	P08473	Neprilysin	82.52%	92.63%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.21%	90.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.98%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.61%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.34%	97.14%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.31%	92.38%

Plants that contains it

• Virola elongata

Cross-Links

• PubChem: 163020975
• LOTUS: LTS0101021
• wikiData: Q105113550