methyl (13E)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

Details

• Internal ID: 09e3fe70-1eaf-479b-a714-5c5f32c2c8eb
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: methyl (13E)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
• InChI: InChI=1S/C21H26N2O3/c1-4-13-12-23-10-9-20-15-7-5-6-8-16(15)22(2)21(20,23)17(24)11-14(13)18(20)19(25)26-3/h4-8,14,17-18,24H,9-12H2,1-3H3/b13-4-
• InChI Key: CFKUJHVLEYIZOQ-PQMHYQBVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆N₂O₃
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.19434270 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9697	96.97%
Caco-2	+	0.8637	86.37%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5575	55.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7210	72.10%
P-glycoprotein inhibitior	-	0.5677	56.77%
P-glycoprotein substrate	-	0.5939	59.39%
CYP3A4 substrate	+	0.6677	66.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8247	82.47%
CYP3A4 inhibition	-	0.8645	86.45%
CYP2C9 inhibition	-	0.7956	79.56%
CYP2C19 inhibition	-	0.7129	71.29%
CYP2D6 inhibition	-	0.5583	55.83%
CYP1A2 inhibition	-	0.7316	73.16%
CYP2C8 inhibition	-	0.5663	56.63%
CYP inhibitory promiscuity	-	0.8480	84.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5891	58.91%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9877	98.77%
Skin irritation	-	0.7823	78.23%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7377	73.77%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8405	84.05%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.5838	58.38%
Acute Oral Toxicity (c)	III	0.5650	56.50%
Estrogen receptor binding	+	0.6784	67.84%
Androgen receptor binding	+	0.7121	71.21%
Thyroid receptor binding	+	0.6721	67.21%
Glucocorticoid receptor binding	+	0.8034	80.34%
Aromatase binding	+	0.5534	55.34%
PPAR gamma	-	0.5079	50.79%
Honey bee toxicity	-	0.8238	82.38%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8497	84.97%

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	98.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.82%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	92.57%	90.17%
CHEMBL5028	O14672	ADAM10	88.60%	97.50%
CHEMBL2581	P07339	Cathepsin D	88.28%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.74%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.03%	91.07%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.53%	90.24%

Plants that contains it

• Hunteria zeylanica

Cross-Links

• PubChem: 137324512
• LOTUS: LTS0271183
• wikiData: Q104956688