1-(14,21-Dihydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl)ethanone

Details

• Internal ID: 5e0db2e5-6c4e-4c87-83f7-aefe12826750
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: 1-(14,21-dihydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl)ethanone
• InChI: InChI=1S/C21H24N2O4/c1-12(24)23-16-5-3-2-4-15(16)20-7-8-22-11-13-6-9-27-19(25)17(18(20)23)14(13)10-21(20,22)26/h2-6,14,17-19,25-26H,7-11H2,1H3
• InChI Key: PUJKWIWAZJFXEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄N₂O₄
• Molecular Weight: 368.40 g/mol
• Exact Mass: 368.17360725 g/mol
• Topological Polar Surface Area (TPSA): 73.20 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9656	96.56%
Caco-2	+	0.7437	74.37%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7198	71.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8631	86.31%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.5628	56.28%
P-glycoprotein inhibitior	-	0.6589	65.89%
P-glycoprotein substrate	-	0.5197	51.97%
CYP3A4 substrate	+	0.6515	65.15%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.8266	82.66%
CYP3A4 inhibition	-	0.8390	83.90%
CYP2C9 inhibition	-	0.8559	85.59%
CYP2C19 inhibition	-	0.8457	84.57%
CYP2D6 inhibition	-	0.9177	91.77%
CYP1A2 inhibition	-	0.8293	82.93%
CYP2C8 inhibition	-	0.6294	62.94%
CYP inhibitory promiscuity	-	0.8947	89.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5365	53.65%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9689	96.89%
Skin irritation	-	0.7888	78.88%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3897	38.97%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8391	83.91%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.7160	71.60%
Acute Oral Toxicity (c)	III	0.5213	52.13%
Estrogen receptor binding	+	0.5712	57.12%
Androgen receptor binding	+	0.7108	71.08%
Thyroid receptor binding	-	0.5467	54.67%
Glucocorticoid receptor binding	-	0.5462	54.62%
Aromatase binding	-	0.5786	57.86%
PPAR gamma	-	0.5340	53.40%
Honey bee toxicity	-	0.8753	87.53%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8973	89.73%

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	98.40%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.56%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL5028	O14672	ADAM10	89.19%	97.50%
CHEMBL4208	P20618	Proteasome component C5	88.67%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.68%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.45%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.11%	85.14%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.05%	96.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.76%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.97%	100.00%

Plants that contains it

• Strychnos castelnaeana

Cross-Links

• PubChem: 162874986
• LOTUS: LTS0227232
• wikiData: Q105215127