(8S)-8-ethyl-15-methoxy-5-oxo-4-oxa-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,6,14(19),15,17-hexaene-6-carbaldehyde

Details

• Internal ID: a0dd08a9-571d-4f35-b97b-278c8caf9d56
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: (8S)-8-ethyl-15-methoxy-5-oxo-4-oxa-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,6,14(19),15,17-hexaene-6-carbaldehyde
• InChI: InChI=1S/C21H20N2O4/c1-3-11-9-23-8-7-12-17-14(5-4-6-15(17)26-2)22-18(12)19(23)20-16(11)13(10-24)21(25)27-20/h4-6,10-11,22H,3,7-9H2,1-2H3/t11-/m1/s1
• InChI Key: WTWCPWQXRBJBIQ-LLVKDONJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀N₂O₄
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.14230712 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	+	0.7704	77.04%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6304	63.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8795	87.95%
OATP1B3 inhibitior	+	0.9036	90.36%
MATE1 inhibitior	-	0.8619	86.19%
OCT2 inhibitior	-	0.6889	68.89%
BSEP inhibitior	+	0.9180	91.80%
P-glycoprotein inhibitior	+	0.6245	62.45%
P-glycoprotein substrate	+	0.5945	59.45%
CYP3A4 substrate	+	0.6875	68.75%
CYP2C9 substrate	-	0.8048	80.48%
CYP2D6 substrate	-	0.7637	76.37%
CYP3A4 inhibition	-	0.5538	55.38%
CYP2C9 inhibition	-	0.7254	72.54%
CYP2C19 inhibition	-	0.8612	86.12%
CYP2D6 inhibition	-	0.7221	72.21%
CYP1A2 inhibition	+	0.5501	55.01%
CYP2C8 inhibition	+	0.4670	46.70%
CYP inhibitory promiscuity	+	0.6819	68.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5656	56.56%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9570	95.70%
Skin irritation	-	0.7691	76.91%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9359	93.59%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8652	86.52%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6664	66.64%
Acute Oral Toxicity (c)	III	0.6634	66.34%
Estrogen receptor binding	+	0.7029	70.29%
Androgen receptor binding	+	0.7331	73.31%
Thyroid receptor binding	-	0.5246	52.46%
Glucocorticoid receptor binding	+	0.8152	81.52%
Aromatase binding	+	0.5684	56.84%
PPAR gamma	-	0.5607	56.07%
Honey bee toxicity	-	0.8537	85.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9830	98.30%

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	98.65%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.67%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.67%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.59%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.63%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	91.69%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.38%	99.23%
CHEMBL2535	P11166	Glucose transporter	91.35%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.65%	94.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.34%	88.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.96%	85.14%
CHEMBL1907	P15144	Aminopeptidase N	87.42%	93.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.30%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.95%	97.09%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.04%	97.50%
CHEMBL5028	O14672	ADAM10	82.54%	97.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.25%	82.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.16%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL2047	Q96RI1	Bile acid receptor FXR	81.00%	96.10%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.72%	92.94%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	80.05%	89.32%

Plants that contains it

• Cryptocarya lividula
• Euphorbia pannonica
• Ixeris chinensis
• Knautia tatarica
• Mitragyna speciosa
• Penstemon gentianoides
• Picris conyzoides

Cross-Links

• PubChem: 10690137
• NPASS: NPC181244
• LOTUS: LTS0085221
• wikiData: Q105312830