methyl (1R,9R,10S,11S,12R,19S)-11-acetyloxy-12-ethyl-4-[(13R,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Details

• Internal ID: 174be181-c056-4e2f-a7d4-0899df6c721b
• Taxonomy: Alkaloids and derivatives > Vinca alkaloids
• IUPAC Name: methyl (1R,9R,10S,11S,12R,19S)-11-acetyloxy-12-ethyl-4-[(13R,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• SMILES (Canonical): CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
• SMILES (Isomeric): CC[C@]1(C[C@@H]2C[C@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@@H]7[C@@](C=CC9)([C@@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
• InChI: InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38-,39+,42-,43-,44-,45-,46+/m1/s1
• InChI Key: JXLYSJRDGCGARV-LDEZEULOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₈N₄O₉
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.42037944 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 3.70

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	316.2 nM	Potency	via Super-PRED
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	20.7 nM	Potency	via Super-PRED
CHEMBL1293256	P40225	Thrombopoietin	398.1 nM	Potency	via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	39.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.83%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.21%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.81%	91.11%
CHEMBL5747	Q92793	CREB-binding protein	95.94%	95.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.71%	95.56%
CHEMBL2535	P11166	Glucose transporter	95.24%	98.75%
CHEMBL1914	P06276	Butyrylcholinesterase	94.97%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.29%	86.33%
CHEMBL4302	P08183	P-glycoprotein 1	92.24%	92.98%
CHEMBL217	P14416	Dopamine D2 receptor	91.87%	95.62%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.51%	91.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.26%	94.00%
CHEMBL5028	O14672	ADAM10	87.92%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.73%	97.50%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.15%	90.95%
CHEMBL205	P00918	Carbonic anhydrase II	85.75%	98.44%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.71%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.67%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.47%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.39%	82.69%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.17%	97.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.10%	99.23%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 163188151
• LOTUS: LTS0125743
• wikiData: Q105136631