Anhydrovinblastine

CNP0444296.1 · C46H56N4O8 · View on COCONUT ↗

2D Structure

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Identifiers

Name	Anhydrovinblastine
IUPAC Name	methyl (1~{R},9~{R},10~{S},11~{R},12~{R},19~{R})-11-acetoxy-12-ethyl-4-[(13~{S},15~{S})-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
COCONUT ID	CNP0444296.1
CAS	38390-45-3
InChIKey	FFRFGVHNKJYNOV-DOVUUNBWSA-N
InChI	InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1
SMILES	CCC1=C[C@H]2CN(CCC3=C(NC4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1

Properties

Molecular Formula	C46H56N4O8
Molecular Weight	792.97
Exact Mass	792.40981
Log P (ALogP)	4.80
TPSA	133.87
H-Bond Donors / Acceptors	2 / 11
Rotatable Bonds	7
Lipinski's Rule of 5 Violations	2
QED Drug-likeness	0.19
NP-likeness	1.58

Classification

NP Pathway	Alkaloids
NP Superclass	Tryptophan alkaloids
NP Class	Aspidosperma type
Chemical Superclass	Alkaloids and derivatives
Chemical Class	Vinca alkaloids
Chemical Subclass	Vinca alkaloids

Reported in GR-MAPs Plants

Catharanthus roseus	as “Catharanthus roseus” in COCONUT

References (1)

10.1002/pca.2937

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound