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

Details

• Internal ID: d3afef69-6417-4f76-ae5a-7aa05df67f10
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 3,3,5-trimethyl-8-(3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazol-1-yl)-11H-pyrano[3,2-a]carbazole
• SMILES (Canonical): CC1=CC2=C(C3=C1OC(CC3C4=CC5=C(C=C4)NC6=C5C=C(C7=C6C=CC(O7)(C)C)C)(C)C)NC8=CC=CC=C82
• SMILES (Isomeric): CC1=CC2=C(C3=C1OC(CC3C4=CC5=C(C=C4)NC6=C5C=C(C7=C6C=CC(O7)(C)C)C)(C)C)NC8=CC=CC=C82
• InChI: InChI=1S/C36H34N2O2/c1-19-15-26-24-17-21(11-12-29(24)37-31(26)23-13-14-35(3,4)39-33(19)23)27-18-36(5,6)40-34-20(2)16-25-22-9-7-8-10-28(22)38-32(25)30(27)34/h7-17,27,37-38H,18H2,1-6H3
• InChI Key: JMWBMEWWLDJTPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₄N₂O₂
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.262028332 g/mol
• Topological Polar Surface Area (TPSA): 50.00 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 9.45
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	-	0.7350	73.50%
Blood Brain Barrier	+	0.6379	63.79%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7308	73.08%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8621	86.21%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9960	99.60%
P-glycoprotein inhibitior	+	0.9285	92.85%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6815	68.15%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.6636	66.36%
CYP3A4 inhibition	-	0.5163	51.63%
CYP2C9 inhibition	+	0.6204	62.04%
CYP2C19 inhibition	+	0.6644	66.44%
CYP2D6 inhibition	-	0.6954	69.54%
CYP1A2 inhibition	+	0.6526	65.26%
CYP2C8 inhibition	+	0.7381	73.81%
CYP inhibitory promiscuity	+	0.9471	94.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4241	42.41%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8876	88.76%
Skin irritation	-	0.8072	80.72%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9233	92.33%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5936	59.36%
skin sensitisation	-	0.7929	79.29%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8354	83.54%
Acute Oral Toxicity (c)	III	0.6083	60.83%
Estrogen receptor binding	+	0.8852	88.52%
Androgen receptor binding	+	0.8355	83.55%
Thyroid receptor binding	+	0.8291	82.91%
Glucocorticoid receptor binding	+	0.8333	83.33%
Aromatase binding	+	0.7075	70.75%
PPAR gamma	+	0.7446	74.46%
Honey bee toxicity	-	0.7703	77.03%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.8420	84.20%

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	98.84%	91.11%
CHEMBL240	Q12809	HERG	98.05%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.11%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.05%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.68%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.73%	89.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	92.37%	85.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.49%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.89%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	90.25%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.93%	88.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.72%	89.44%
CHEMBL4302	P08183	P-glycoprotein 1	89.48%	92.98%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.53%	89.62%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.94%	90.71%
CHEMBL3524	P56524	Histone deacetylase 4	85.19%	92.97%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.39%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.92%	85.14%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.59%	95.48%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.30%	91.71%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.84%	96.39%
CHEMBL2535	P11166	Glucose transporter	82.20%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.95%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.64%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.29%	94.75%

Plants that contains it

• Bergera euchrestifolia

Cross-Links

• PubChem: 14433310
• LOTUS: LTS0057577
• wikiData: Q105131708