[4,5-Dimethoxy-2-(1-methyl-2,3-dihydroindol-7-yl)phenyl]methanol

Details

• Internal ID: cd35b4fd-053a-4254-8418-4a364706d50a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: [4,5-dimethoxy-2-(1-methyl-2,3-dihydroindol-7-yl)phenyl]methanol
• InChI: InChI=1S/C18H21NO3/c1-19-8-7-12-5-4-6-14(18(12)19)15-10-17(22-3)16(21-2)9-13(15)11-20/h4-6,9-10,20H,7-8,11H2,1-3H3
• InChI Key: CMCYRDDBGMCBMM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO₃
• Molecular Weight: 299.40 g/mol
• Exact Mass: 299.15214353 g/mol
• Topological Polar Surface Area (TPSA): 41.90 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.9185	91.85%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6132	61.32%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5221	52.21%
BSEP inhibitior	+	0.7958	79.58%
P-glycoprotein inhibitior	-	0.7070	70.70%
P-glycoprotein substrate	+	0.6477	64.77%
CYP3A4 substrate	+	0.5762	57.62%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.6790	67.90%
CYP3A4 inhibition	+	0.8537	85.37%
CYP2C9 inhibition	-	0.5746	57.46%
CYP2C19 inhibition	-	0.5584	55.84%
CYP2D6 inhibition	+	0.5595	55.95%
CYP1A2 inhibition	+	0.5538	55.38%
CYP2C8 inhibition	-	0.8483	84.83%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5899	58.99%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7914	79.14%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6712	67.12%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8721	87.21%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8844	88.44%
Acute Oral Toxicity (c)	III	0.7348	73.48%
Estrogen receptor binding	+	0.8565	85.65%
Androgen receptor binding	-	0.5354	53.54%
Thyroid receptor binding	+	0.7741	77.41%
Glucocorticoid receptor binding	+	0.8155	81.55%
Aromatase binding	+	0.7222	72.22%
PPAR gamma	+	0.6227	62.27%
Honey bee toxicity	-	0.9384	93.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7535	75.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.21%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.17%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.15%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.35%	93.99%
CHEMBL2535	P11166	Glucose transporter	89.15%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.77%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.11%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.51%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	86.38%	91.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.66%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.37%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.54%	99.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.88%	100.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.23%	92.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.74%	95.83%

Plants that contains it

• Lycoris aurea

Cross-Links

• PubChem: 101774134
• LOTUS: LTS0115268
• wikiData: Q104964369