methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-3-yl]-4-hydroxy-5,6-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

Details

• Internal ID: d1ea428f-a22a-494d-a5d9-c8066946df8a
• Taxonomy: Alkaloids and derivatives > Aspidospermatan-type alkaloids
• IUPAC Name: methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-3-yl]-4-hydroxy-5,6-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
• SMILES (Canonical): CCC12CCC3C4(C1N(CC4)CC5C2O5)C6=C(C=CC=C6N3C)C7C8C(O8)C9(CC(=C1C2(C9N7CC2)C2=CC(=C(C(=C2N1)OC)OC)O)C(=O)OC)CC
• SMILES (Isomeric): CC[C@]12CC[C@H]3[C@@]4([C@H]1N(CC4)C[C@@H]5[C@H]2O5)C6=C(C=CC=C6N3C)[C@@H]7[C@@H]8[C@@H](O8)[C@]9(CC(=C1[C@@]2([C@H]9N7CC2)C2=CC(=C(C(=C2N1)OC)OC)O)C(=O)OC)CC
• InChI: InChI=1S/C43H52N4O7/c1-7-40-13-12-27-43(14-16-46(38(40)43)20-26-35(40)53-26)28-21(10-9-11-24(28)45(27)3)30-33-36(54-33)41(8-2)19-22(37(49)52-6)34-42(15-17-47(30)39(41)42)23-18-25(48)31(50-4)32(51-5)29(23)44-34/h9-11,18,26-27,30,33,35-36,38-39,44,48H,7-8,12-17,19-20H2,1-6H3/t26-,27+,30-,33-,35-,36-,38+,39+,40-,41-,42+,43-/m1/s1
• InChI Key: BQLFDPKQNAVFJA-DQUUYYEMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₂N₄O₇
• Molecular Weight: 736.90 g/mol
• Exact Mass: 736.38360001 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 4.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.80%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.08%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.54%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.53%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.63%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.45%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.27%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.85%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.82%	93.99%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.55%	96.38%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.27%	91.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.48%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.00%	100.00%
CHEMBL5028	O14672	ADAM10	83.93%	97.50%
CHEMBL2535	P11166	Glucose transporter	83.23%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.06%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.98%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.89%	92.62%
CHEMBL217	P14416	Dopamine D2 receptor	82.83%	95.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.46%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.82%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%
CHEMBL236	P41143	Delta opioid receptor	80.28%	99.35%

Plants that contains it

• Tabernaemontana bovina

Cross-Links

• PubChem: 163103564
• LOTUS: LTS0259089
• wikiData: Q104944409