Alschomine

Details

• Internal ID: 71e17dea-280b-4e2c-931d-4f856721498b
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: methyl (13Z,17S)-13-ethylidene-17-methoxy-11-oxido-18-oxa-8-aza-11-azoniapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6,11-tetraene-15-carboxylate
• InChI: InChI=1S/C21H24N2O5/c1-4-12-11-23(25)16-9-13(12)18(19(24)27-3)20-10-17(26-2)28-21(16,20)22-15-8-6-5-7-14(15)20/h4-8,11,13,16-18,22H,9-10H2,1-3H3/b12-4+/t13?,16?,17-,18?,20?,21?/m0/s1
• InChI Key: WHAYYXYTINYKPT-XWEYRWPWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄N₂O₅
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.16852187 g/mol
• Topological Polar Surface Area (TPSA): 85.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• NSC628823
• NSC-628823
• Q15410227

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9088	90.88%
Caco-2	+	0.6447	64.47%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.3503	35.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8552	85.52%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4901	49.01%
P-glycoprotein inhibitior	-	0.5231	52.31%
P-glycoprotein substrate	+	0.5524	55.24%
CYP3A4 substrate	+	0.6692	66.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8725	87.25%
CYP3A4 inhibition	-	0.8059	80.59%
CYP2C9 inhibition	-	0.6219	62.19%
CYP2C19 inhibition	-	0.5619	56.19%
CYP2D6 inhibition	-	0.8553	85.53%
CYP1A2 inhibition	-	0.6784	67.84%
CYP2C8 inhibition	+	0.6294	62.94%
CYP inhibitory promiscuity	+	0.5932	59.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5087	50.87%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9799	97.99%
Skin irritation	-	0.7622	76.22%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4102	41.02%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8292	82.92%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6934	69.34%
Acute Oral Toxicity (c)	III	0.5594	55.94%
Estrogen receptor binding	+	0.5483	54.83%
Androgen receptor binding	+	0.7486	74.86%
Thyroid receptor binding	+	0.6205	62.05%
Glucocorticoid receptor binding	+	0.6373	63.73%
Aromatase binding	-	0.5177	51.77%
PPAR gamma	+	0.6128	61.28%
Honey bee toxicity	-	0.7080	70.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9485	94.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.46%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.80%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.47%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.81%	95.83%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.30%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.32%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.26%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.76%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	81.74%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.33%	92.88%

Plants that contains it

• Alstonia scholaris

Cross-Links

• PubChem: 11969856
• LOTUS: LTS0050802
• wikiData: Q15410227