16-Ethyl-9-(16-ethyl-7-hydroxy-11-aza-1-azoniapentacyclo[13.2.2.01,13.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-6-yl)-11-aza-1-azoniapentacyclo[13.2.2.01,13.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-8-ol

Details

• Internal ID: f49c92d7-8d50-4e93-878a-0849cf72d391
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: 16-ethyl-9-(16-ethyl-7-hydroxy-11-aza-1-azoniapentacyclo[13.2.2.01,13.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-6-yl)-11-aza-1-azoniapentacyclo[13.2.2.01,13.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-8-ol
• InChI: InChI=1S/C38H46N4O2/c1-3-21-19-41-13-9-23(21)17-29(41)36-26(11-15-41)25-5-7-32(44)35(38(25)40-36)34-31(43)8-6-28-33(34)27-12-16-42-14-10-24(22(4-2)20-42)18-30(42)37(27)39-28/h5-8,21-24,29-30,39-40H,3-4,9-20H2,1-2H3/p+2
• InChI Key: PWMGBUDMHKMHEC-UHFFFAOYSA-P
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈N₄O₂+₂
• Molecular Weight: 592.80 g/mol
• Exact Mass: 592.37772679 g/mol
• Topological Polar Surface Area (TPSA): 72.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 7.46
• H-Bond Acceptor: 2
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6041	60.41%
Caco-2	-	0.8205	82.05%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6590	65.90%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8721	87.21%
OATP1B3 inhibitior	+	0.9294	92.94%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9687	96.87%
P-glycoprotein inhibitior	+	0.7937	79.37%
P-glycoprotein substrate	+	0.6778	67.78%
CYP3A4 substrate	+	0.6262	62.62%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.7228	72.28%
CYP3A4 inhibition	-	0.6656	66.56%
CYP2C9 inhibition	-	0.8896	88.96%
CYP2C19 inhibition	-	0.7474	74.74%
CYP2D6 inhibition	+	0.5469	54.69%
CYP1A2 inhibition	-	0.7099	70.99%
CYP2C8 inhibition	+	0.7436	74.36%
CYP inhibitory promiscuity	+	0.6268	62.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6680	66.80%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8927	89.27%
Skin irritation	-	0.7668	76.68%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6758	67.58%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.8601	86.01%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.9257	92.57%
Acute Oral Toxicity (c)	III	0.4608	46.08%
Estrogen receptor binding	+	0.7407	74.07%
Androgen receptor binding	+	0.8115	81.15%
Thyroid receptor binding	+	0.5873	58.73%
Glucocorticoid receptor binding	+	0.6948	69.48%
Aromatase binding	+	0.7041	70.41%
PPAR gamma	+	0.5697	56.97%
Honey bee toxicity	-	0.8943	89.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8682	86.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.23%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.65%	97.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.16%	91.79%
CHEMBL1951	P21397	Monoamine oxidase A	93.02%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.10%	93.99%
CHEMBL255	P29275	Adenosine A2b receptor	92.05%	98.59%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	91.17%	97.15%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	87.66%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.47%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.34%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.09%	92.68%
CHEMBL242	Q92731	Estrogen receptor beta	85.08%	98.35%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.34%	94.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.44%	97.50%
CHEMBL2535	P11166	Glucose transporter	82.38%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.79%	91.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.34%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.19%	89.00%
CHEMBL1781	P11387	DNA topoisomerase I	80.42%	97.00%

Plants that contains it

• Ophiorrhiza blumeana

Cross-Links

• PubChem: 85285962
• LOTUS: LTS0068948
• wikiData: Q105215895