1-(8-methoxy-6-methyl-9H-carbazol-3-yl)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole

Details

• Internal ID: c0ec1756-a49c-4066-90dd-88aa75575b34
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 1-(8-methoxy-6-methyl-9H-carbazol-3-yl)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole
• InChI: InChI=1S/C32H30N2O2/c1-17-12-22-21-15-19(10-11-26(21)33-29(22)27(13-17)35-5)24-16-32(3,4)36-31-18(2)14-23-20-8-6-7-9-25(20)34-30(23)28(24)31/h6-15,24,33-34H,16H2,1-5H3
• InChI Key: IXBHPXPTTQWXQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₀N₂O₂
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.230728204 g/mol
• Topological Polar Surface Area (TPSA): 50.00 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 8.27
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	-	0.5656	56.56%
Blood Brain Barrier	+	0.7629	76.29%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8143	81.43%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8642	86.42%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9959	99.59%
P-glycoprotein inhibitior	+	0.9239	92.39%
P-glycoprotein substrate	-	0.6235	62.35%
CYP3A4 substrate	+	0.6928	69.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4619	46.19%
CYP3A4 inhibition	-	0.5891	58.91%
CYP2C9 inhibition	-	0.5290	52.90%
CYP2C19 inhibition	+	0.7174	71.74%
CYP2D6 inhibition	-	0.7293	72.93%
CYP1A2 inhibition	+	0.5840	58.40%
CYP2C8 inhibition	+	0.8278	82.78%
CYP inhibitory promiscuity	+	0.8872	88.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4342	43.42%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8880	88.80%
Skin irritation	-	0.8476	84.76%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8544	85.44%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.8600	86.00%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7132	71.32%
Acute Oral Toxicity (c)	III	0.6010	60.10%
Estrogen receptor binding	+	0.8935	89.35%
Androgen receptor binding	+	0.8560	85.60%
Thyroid receptor binding	+	0.8154	81.54%
Glucocorticoid receptor binding	+	0.8375	83.75%
Aromatase binding	+	0.6203	62.03%
PPAR gamma	+	0.7668	76.68%
Honey bee toxicity	-	0.7349	73.49%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	-	0.5179	51.79%

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	99.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL240	Q12809	HERG	97.56%	89.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.49%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.05%	95.56%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	94.93%	85.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.43%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	93.76%	92.98%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.89%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.15%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.99%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.30%	94.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.14%	89.44%
CHEMBL2535	P11166	Glucose transporter	88.96%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.58%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.29%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.40%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.56%	89.62%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.32%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.88%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.18%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.82%	91.71%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.36%	96.39%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.73%	97.31%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.70%	88.56%
CHEMBL255	P29275	Adenosine A2b receptor	81.49%	98.59%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.90%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	80.51%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.20%	99.23%

Plants that contains it

• Bergera euchrestifolia

Cross-Links

• PubChem: 21770867
• LOTUS: LTS0169499
• wikiData: Q105122011