11-Chloro-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

Details

• Internal ID: 223247cf-e2c2-402c-9a9b-78bb454c9b32
• Taxonomy: Alkaloids and derivatives > Acutumine and related alkaloids
• IUPAC Name: 11-chloro-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
• InChI: InChI=1S/C19H24ClNO5/c1-21-6-5-17-9-12(22)15(25-3)16(26-4)19(17,21)10-13(20)18(17)8-11(24-2)7-14(18)23/h7,13H,5-6,8-10H2,1-4H3
• InChI Key: PXTPGGRVOOOTDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄ClNO₅
• Molecular Weight: 381.80 g/mol
• Exact Mass: 381.1343006 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.7717	77.17%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5015	50.15%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8975	89.75%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7387	73.87%
P-glycoprotein inhibitior	-	0.7373	73.73%
P-glycoprotein substrate	-	0.5948	59.48%
CYP3A4 substrate	+	0.6446	64.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7286	72.86%
CYP3A4 inhibition	-	0.8308	83.08%
CYP2C9 inhibition	-	0.8837	88.37%
CYP2C19 inhibition	-	0.7673	76.73%
CYP2D6 inhibition	-	0.8410	84.10%
CYP1A2 inhibition	-	0.7387	73.87%
CYP2C8 inhibition	-	0.8787	87.87%
CYP inhibitory promiscuity	-	0.9279	92.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.4148	41.48%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9743	97.43%
Skin irritation	-	0.7473	74.73%
Skin corrosion	-	0.9065	90.65%
Ames mutagenesis	+	0.6234	62.34%
Human Ether-a-go-go-Related Gene inhibition	-	0.5466	54.66%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.8358	83.58%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6400	64.00%
Acute Oral Toxicity (c)	III	0.6281	62.81%
Estrogen receptor binding	+	0.6391	63.91%
Androgen receptor binding	+	0.7769	77.69%
Thyroid receptor binding	+	0.6819	68.19%
Glucocorticoid receptor binding	+	0.7940	79.40%
Aromatase binding	-	0.5334	53.34%
PPAR gamma	+	0.5704	57.04%
Honey bee toxicity	-	0.6822	68.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	+	0.9056	90.56%

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	97.80%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.90%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	92.58%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.04%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.05%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.56%	93.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.15%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.03%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.31%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.04%	97.14%

Plants that contains it

• Menispermum dauricum

Cross-Links

• PubChem: 15558343
• LOTUS: LTS0199872
• wikiData: Q105216376