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COCONUT Compound

Deoxytubulosine

CNP0290403.1 · C29H37N3O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameDeoxytubulosine
IUPAC Name(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2-[[(1~{R})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizine
COCONUT IDCNP0290403.1
CAS2632-30-6
InChIKeyAVJZNOIWPGXYKM-LXFCCGDJSA-N
InChIInChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/t18-,20-,25+,26-/m0/s1
SMILESCC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=C1NC1=CC=CC=C21

Properties

Molecular FormulaC29H37N3O2
Molecular Weight459.63
Exact Mass459.28858
Log P (ALogP)5.41
TPSA49.52
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.54
NP-likeness1.02

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassCarboline alkaloids
Chemical SuperclassAlkaloids and derivatives
Chemical ClassHarmala alkaloids
Chemical SubclassHarmala alkaloids

Reported in GR-MAPs Plants

Gloriosa superba as “Gloriosa superba” in COCONUT

References (6)

  1. 10.1016/S0031-9422(02)00057-2
  2. 10.1016/S0040-4039(00)90784-6
  3. 10.1021/NP0000163
  4. 10.1021/acs.jnatprod.8b00191
  5. 10.1021/acs.jnatprod.9b00670
  6. 10.1021/acs.jnatprod.9b00880

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.