2-Hydroxy-1-(20-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: b64ddaa6-bd15-4b36-af76-b9ab2938667c
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: 2-hydroxy-1-(20-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/c1-12-14-9-22-7-6-20-16-4-2-3-5-17(16)23(18(25)10-24)19(20)15(11-27-12)13(14)8-21(20,22)26/h2-5,12-15,19,24,26H,6-11H2,1H3
• InChI Key: PUJOYKKZYBTUSK-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: 0.70
• 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	+	0.9418	94.18%
Caco-2	+	0.7309	73.09%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4712	47.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8999	89.99%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	-	0.4673	46.73%
P-glycoprotein inhibitior	-	0.7747	77.47%
P-glycoprotein substrate	+	0.6397	63.97%
CYP3A4 substrate	+	0.6290	62.90%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8222	82.22%
CYP3A4 inhibition	-	0.7649	76.49%
CYP2C9 inhibition	-	0.8370	83.70%
CYP2C19 inhibition	-	0.7654	76.54%
CYP2D6 inhibition	-	0.7798	77.98%
CYP1A2 inhibition	-	0.8873	88.73%
CYP2C8 inhibition	-	0.7738	77.38%
CYP inhibitory promiscuity	-	0.8753	87.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6193	61.93%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9648	96.48%
Skin irritation	-	0.8086	80.86%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.5370	53.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6455	64.55%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5391	53.91%
skin sensitisation	-	0.8595	85.95%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8522	85.22%
Acute Oral Toxicity (c)	III	0.6068	60.68%
Estrogen receptor binding	+	0.7446	74.46%
Androgen receptor binding	+	0.7521	75.21%
Thyroid receptor binding	+	0.5823	58.23%
Glucocorticoid receptor binding	-	0.4883	48.83%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5465	54.65%
Honey bee toxicity	-	0.9262	92.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.5613	56.13%

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	97.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.66%	86.33%
CHEMBL5028	O14672	ADAM10	88.70%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.22%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.58%	93.00%

Plants that contains it

• Strychnos henningsii

Cross-Links

• PubChem: 12304544
• LOTUS: LTS0074858
• wikiData: Q105215129