methyl (13R,15S,16R,18S)-13-[(1R,9R,10R,11S,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate

Details

• Internal ID: 27abf8db-5975-42fd-8adf-f2d409eb1f38
• Taxonomy: Alkaloids and derivatives > Vinca alkaloids
• IUPAC Name: methyl (13R,15S,16R,18S)-13-[(1R,9R,10R,11S,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate
• SMILES (Canonical): CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
• SMILES (Isomeric): CC[C@]12CN3CCC4=C([C@@](C[C@@H](C3)[C@H]1O2)(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)NC1=CC=CC=C41
• InChI: InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36+,37-,38+,39-,42+,43-,44+,45+,46+/m0/s1
• InChI Key: LPGWZGMPDKDHEP-HHRSLMTOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₆N₄O₉
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.40472938 g/mol
• Topological Polar Surface Area (TPSA): 146.00 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:

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	99.78%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.72%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.53%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.56%	91.11%
CHEMBL5747	Q92793	CREB-binding protein	95.94%	95.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.46%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.19%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.02%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.75%	86.33%
CHEMBL2535	P11166	Glucose transporter	91.59%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.22%	92.62%
CHEMBL2581	P07339	Cathepsin D	89.51%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.96%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	87.54%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.37%	97.09%
CHEMBL5028	O14672	ADAM10	86.88%	97.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.88%	97.31%
CHEMBL217	P14416	Dopamine D2 receptor	85.19%	95.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.19%	97.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.14%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.41%	95.17%
CHEMBL205	P00918	Carbonic anhydrase II	84.19%	98.44%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.88%	90.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.59%	89.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.82%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 163188153
• LOTUS: LTS0263576
• wikiData: Q105155168