2-Hydroxy-1-(14-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl)ethanone

Details

• Internal ID: 7dd7c883-88ff-4723-b2ff-6ec6cc3ba7a3
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: 2-hydroxy-1-(14-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl)ethanone
• InChI: InChI=1S/C21H26N2O4/c1-11-13-9-22-7-6-21-14-4-2-3-5-15(14)23(17(25)10-24)19(21)18(20(26)27-11)12(13)8-16(21)22/h2-5,11-13,16,18-20,24,26H,6-10H2,1H3
• InChI Key: DCCKZUSAIKUCMB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆N₂O₄
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.18925731 g/mol
• Topological Polar Surface Area (TPSA): 73.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7449	74.49%
Caco-2	+	0.8101	81.01%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5345	53.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9060	90.60%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.8652	86.52%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7744	77.44%
P-glycoprotein inhibitior	-	0.7227	72.27%
P-glycoprotein substrate	+	0.5651	56.51%
CYP3A4 substrate	+	0.6570	65.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7490	74.90%
CYP3A4 inhibition	-	0.7707	77.07%
CYP2C9 inhibition	-	0.8137	81.37%
CYP2C19 inhibition	-	0.6196	61.96%
CYP2D6 inhibition	-	0.8069	80.69%
CYP1A2 inhibition	-	0.7293	72.93%
CYP2C8 inhibition	-	0.7661	76.61%
CYP inhibitory promiscuity	-	0.7110	71.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6091	60.91%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9826	98.26%
Skin irritation	-	0.8148	81.48%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6938	69.38%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5980	59.80%
skin sensitisation	-	0.8611	86.11%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5523	55.23%
Acute Oral Toxicity (c)	III	0.6279	62.79%
Estrogen receptor binding	+	0.6276	62.76%
Androgen receptor binding	+	0.6888	68.88%
Thyroid receptor binding	+	0.5346	53.46%
Glucocorticoid receptor binding	-	0.6192	61.92%
Aromatase binding	-	0.5141	51.41%
PPAR gamma	-	0.5419	54.19%
Honey bee toxicity	-	0.8961	89.61%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5351	53.51%
Fish aquatic toxicity	-	0.3664	36.64%

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	99.00%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.17%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.19%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.84%	90.17%
CHEMBL5028	O14672	ADAM10	86.70%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.02%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.17%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.29%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.93%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.46%	100.00%

Plants that contains it

• Strychnos henningsii

Cross-Links

• PubChem: 163041490
• LOTUS: LTS0089046
• wikiData: Q104975195