Selaginoidine

Details

• Internal ID: 385b5909-6799-4440-b28c-cb4f3f669938
• Taxonomy: Alkaloids and derivatives > Erythrina alkaloids > Homoerythrinane alkaloids
• IUPAC Name: methyl (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,6]heptadeca-2(6),3,13-triene-4-carboxylate
• InChI: InChI=1S/C18H23NO4/c1-21-13-6-5-12-7-9-19-8-3-4-15-14(18(12,19)11-13)10-16(23-15)17(20)22-2/h5,10,13H,3-4,6-9,11H2,1-2H3/t13-,18-/m0/s1
• InChI Key: DAPYBMFGKSROPI-UGSOOPFHSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃NO₄
• Molecular Weight: 317.40 g/mol
• Exact Mass: 317.16270821 g/mol
• Topological Polar Surface Area (TPSA): 51.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• methyl (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,6]heptadeca-2(6),3,13-triene-4-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.8243	82.43%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4950	49.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9025	90.25%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.8209	82.09%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7777	77.77%
P-glycoprotein inhibitior	-	0.6141	61.41%
P-glycoprotein substrate	-	0.6198	61.98%
CYP3A4 substrate	+	0.6293	62.93%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	+	0.3797	37.97%
CYP3A4 inhibition	-	0.9044	90.44%
CYP2C9 inhibition	-	0.8964	89.64%
CYP2C19 inhibition	-	0.8465	84.65%
CYP2D6 inhibition	-	0.7739	77.39%
CYP1A2 inhibition	-	0.8226	82.26%
CYP2C8 inhibition	+	0.4502	45.02%
CYP inhibitory promiscuity	-	0.9154	91.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5001	50.01%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9156	91.56%
Skin irritation	-	0.7910	79.10%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7780	77.80%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8043	80.43%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8817	88.17%
Acute Oral Toxicity (c)	III	0.5202	52.02%
Estrogen receptor binding	-	0.5873	58.73%
Androgen receptor binding	+	0.5303	53.03%
Thyroid receptor binding	-	0.5430	54.30%
Glucocorticoid receptor binding	+	0.6432	64.32%
Aromatase binding	-	0.5221	52.21%
PPAR gamma	+	0.6799	67.99%
Honey bee toxicity	-	0.8532	85.32%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8666	86.66%

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	97.70%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.67%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.06%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.66%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.00%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.39%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.07%	86.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.56%	91.65%
CHEMBL4208	P20618	Proteasome component C5	81.21%	90.00%

Plants that contains it

• Athrotaxis selaginoides

Cross-Links

• PubChem: 21724712
• LOTUS: LTS0248733
• wikiData: Q104973839