methyl (1R,12R,19R)-12-[(1S)-1-(1,3-benzodioxole-5-carbonyloxy)ethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate

Details

• Internal ID: 472290d9-d444-425b-a525-58f4971d80b9
• Taxonomy: Alkaloids and derivatives > Aspidospermatan-type alkaloids
• IUPAC Name: methyl (1R,12R,19R)-12-[(1S)-1-(1,3-benzodioxole-5-carbonyloxy)ethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
• SMILES (Canonical): CC(C12CCCN3C1C4(CC3)C5=C(C=C(C=C5)OC)NC4=C(C2)C(=O)OC)OC(=O)C6=CC7=C(C=C6)OCO7
• SMILES (Isomeric): C[C@@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=C(C=C(C=C5)OC)NC4=C(C2)C(=O)OC)OC(=O)C6=CC7=C(C=C6)OCO7
• InChI: InChI=1S/C30H32N2O7/c1-17(39-26(33)18-5-8-23-24(13-18)38-16-37-23)29-9-4-11-32-12-10-30(28(29)32)21-7-6-19(35-2)14-22(21)31-25(30)20(15-29)27(34)36-3/h5-8,13-14,17,28,31H,4,9-12,15-16H2,1-3H3/t17-,28-,29-,30-/m0/s1
• InChI Key: XVNFTXKFCVKGFH-YKHDIMOGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂N₂O₇
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.22095136 g/mol
• Topological Polar Surface Area (TPSA): 95.60 Ų
• XlogP: 4.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.08%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.90%	96.77%
CHEMBL4208	P20618	Proteasome component C5	97.46%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.88%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.06%	90.71%
CHEMBL240	Q12809	HERG	93.55%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.21%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.10%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.60%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.54%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.44%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.19%	91.07%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.57%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.16%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.75%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.50%	91.19%
CHEMBL2535	P11166	Glucose transporter	86.30%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.47%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.85%	97.14%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.87%	80.96%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.49%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.45%	90.17%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.74%	90.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.99%	99.23%
CHEMBL5028	O14672	ADAM10	80.22%	97.50%

Plants that contains it

• Alstonia mairei

Cross-Links

• PubChem: 162920739
• LOTUS: LTS0004874
• wikiData: Q105342998