[(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-10-yl] acetate

Details

• Internal ID: 73898b19-a187-46ca-a335-279ed1863f46
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: [(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-10-yl] acetate
• InChI: InChI=1S/C20H22N2O2/c1-3-13-11-22-9-8-20-15-6-4-5-7-16(15)21-19(20)18(24-12(2)23)14(13)10-17(20)22/h3-7,14,17,21H,8-11H2,1-2H3/b13-3-/t14-,17-,20+/m0/s1
• InChI Key: HKKCLUALMIXSKS-RNKBHXODSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂N₂O₂
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.168127949 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 4
• 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	+	0.9797	97.97%
Caco-2	+	0.8178	81.78%
Blood Brain Barrier	+	0.7379	73.79%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6385	63.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7190	71.90%
P-glycoprotein inhibitior	-	0.5703	57.03%
P-glycoprotein substrate	-	0.5275	52.75%
CYP3A4 substrate	+	0.6458	64.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7307	73.07%
CYP3A4 inhibition	-	0.6996	69.96%
CYP2C9 inhibition	-	0.7892	78.92%
CYP2C19 inhibition	-	0.8355	83.55%
CYP2D6 inhibition	+	0.6663	66.63%
CYP1A2 inhibition	-	0.7213	72.13%
CYP2C8 inhibition	+	0.5116	51.16%
CYP inhibitory promiscuity	+	0.5053	50.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6030	60.30%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9989	99.89%
Skin irritation	-	0.7555	75.55%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8510	85.10%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5041	50.41%
skin sensitisation	-	0.8176	81.76%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7818	78.18%
Acute Oral Toxicity (c)	III	0.5211	52.11%
Estrogen receptor binding	+	0.5854	58.54%
Androgen receptor binding	+	0.6567	65.67%
Thyroid receptor binding	-	0.5559	55.59%
Glucocorticoid receptor binding	-	0.4787	47.87%
Aromatase binding	-	0.5278	52.78%
PPAR gamma	-	0.4872	48.72%
Honey bee toxicity	-	0.7807	78.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9697	96.97%

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	98.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.82%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.53%	82.69%
CHEMBL4208	P20618	Proteasome component C5	88.43%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.43%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.35%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.49%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.14%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.61%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.87%	94.45%
CHEMBL5028	O14672	ADAM10	80.07%	97.50%

Plants that contains it

• Hunteria congolana

Cross-Links

• PubChem: 163186406
• LOTUS: LTS0252885
• wikiData: Q105029706