5,12,22,32-Tetramethyl-19-oxa-1,8,14,30-tetrazanonacyclo[18.15.0.02,18.03,15.04,13.06,11.021,33.023,31.024,29]pentatriaconta-2(18),3(15),4(13),5,7,9,11,16,21,23(31),24,26,28,32-tetradecaene

Details

• Internal ID: 4e4a70d9-77ed-4d2c-9bc2-4dbc28f08fac
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 5,12,22,32-tetramethyl-19-oxa-1,8,14,30-tetrazanonacyclo[18.15.0.02,18.03,15.04,13.06,11.021,33.023,31.024,29]pentatriaconta-2(18),3(15),4(13),5,7,9,11,16,21,23(31),24,26,28,32-tetradecaene
• InChI: InChI=1S/C34H28N4O/c1-16-23-15-35-13-11-20(23)17(2)32-29(16)30-25(37-32)9-10-26-33(30)38-14-12-21-18(3)31-27(19(4)28(21)34(38)39-26)22-7-5-6-8-24(22)36-31/h5-11,13,15,34,36-37H,12,14H2,1-4H3
• InChI Key: CJTKLUICMHIFCG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₈N₄O
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.22631153 g/mol
• Topological Polar Surface Area (TPSA): 56.90 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 8.19
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9594	95.94%
Caco-2	-	0.6234	62.34%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5316	53.16%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8945	89.45%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5186	51.86%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9429	94.29%
P-glycoprotein substrate	+	0.6396	63.96%
CYP3A4 substrate	+	0.6465	64.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7823	78.23%
CYP3A4 inhibition	+	0.6182	61.82%
CYP2C9 inhibition	-	0.5846	58.46%
CYP2C19 inhibition	-	0.5218	52.18%
CYP2D6 inhibition	-	0.6096	60.96%
CYP1A2 inhibition	+	0.8650	86.50%
CYP2C8 inhibition	+	0.8156	81.56%
CYP inhibitory promiscuity	+	0.9053	90.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6294	62.94%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9410	94.10%
Skin irritation	-	0.7771	77.71%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9108	91.08%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8834	88.34%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8754	87.54%
Acute Oral Toxicity (c)	III	0.5715	57.15%
Estrogen receptor binding	+	0.8311	83.11%
Androgen receptor binding	+	0.7822	78.22%
Thyroid receptor binding	+	0.7576	75.76%
Glucocorticoid receptor binding	+	0.7924	79.24%
Aromatase binding	+	0.6146	61.46%
PPAR gamma	+	0.6707	67.07%
Honey bee toxicity	-	0.8431	84.31%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.4367	43.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.28%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.08%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	96.97%	98.59%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.87%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.44%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.04%	85.14%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.99%	88.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.70%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL240	Q12809	HERG	93.00%	89.76%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	92.60%	80.96%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.46%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	91.20%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.41%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.88%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.61%	93.99%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	89.29%	99.23%
CHEMBL3902	P09211	Glutathione S-transferase Pi	88.68%	93.81%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	88.01%	85.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.94%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.93%	98.75%
CHEMBL1781	P11387	DNA topoisomerase I	87.67%	97.00%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	87.24%	95.50%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	86.67%	91.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.93%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.88%	96.39%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	83.69%	93.24%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	82.25%	85.49%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	81.93%	95.55%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.58%	90.08%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.23%	95.48%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.15%	98.46%

Plants that contains it

• Strychnos dinklagei

Cross-Links

• PubChem: 102599342
• LOTUS: LTS0268470
• wikiData: Q104961661