NP-MRD: Showing NP-Card for Isocaboxine B (NP0353531)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2026-02-23 12:56:14 UTC

Updated at

2026-02-23 16:01:09 UTC

NP-MRD ID

NP0353531

Natural Product DOI

https://doi.org/10.57994/8060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isocaboxine B

Description

Isocaboxine B was first documented in 2011 (PMID: 21812339).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03242310082D          

 32 36  0  0  1  0            999 V2000
   -0.7130   -2.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -1.2276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -1.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6780   -1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -1.3568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6710   -0.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8521   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    1.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -1.4574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1345   -2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -1.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 10 21  1  1  0  0  0
  9 22  1  1  0  0  0
  4 23  1  6  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 24 32  2  0  0  0  0
M  END


  Mrv2104 03242310082D          

 32 36  0  0  1  0            999 V2000
   -0.7130   -2.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -1.2276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -1.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6780   -1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -1.3568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6710   -0.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8521   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    1.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -1.4574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1345   -2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -1.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 10 21  1  1  0  0  0
  9 22  1  1  0  0  0
  4 23  1  6  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 24 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@]3([H])C(=CO[C@@H](C)[C@]3([H])CN1CC[C@]21C(=O)NC2=CC(OC)=CC=C12)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19+,22+/m0/s1

> <INCHI_KEY>
SRKHGHLMEDVZRX-CHWCZTQMSA-N

> <FORMULA>
C22H26N2O5

> <MOLECULAR_WEIGHT>
398.459

> <EXACT_MASS>
398.184171945

$$$$

HEADER    PROTEIN                                 24-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAR-23         0                                  
HETATM    1  O   UNK     0      -1.331  -3.746   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.538  -2.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.996  -2.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530  -2.157   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.132  -3.575   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.970  -4.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.650  -3.792   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.661  -3.763   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.588  -2.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.986  -1.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.457  -0.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.913   0.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.311   1.532   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.238   2.762   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.636   4.180   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.782   1.720   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.441  -0.073   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.043  -1.491   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.116  -2.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.718  -4.138   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       4.384   0.302   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       6.514  -1.303   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.059  -2.345   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       1.343  -0.791   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.023   0.002   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.139  -1.008   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.050   1.542   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.397   2.289   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.423   3.828   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.103   4.621   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.717   1.495   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.690  -0.044   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    7   24                                             
CONECT    4    3    5   11   23                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   19   22                                             
CONECT   10    9   11   12   21                                             
CONECT   11   10    4                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19                                                            
CONECT   21   10                                                            
CONECT   22    9                                                            
CONECT   23    4                                                            
CONECT   24    3   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25    2                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   24                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆N₂O₅

Average Mass

398.4590 Da

Monoisotopic Mass

398.18417 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@]3([H])C(=CO[C@@H](C)[C@]3([H])CN1CC[C@]21C(=O)NC2=CC(OC)=CC=C12)C(=O)OC

InChI Identifier

InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19+,22+/m0/s1

InChI Key

SRKHGHLMEDVZRX-CHWCZTQMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-23	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Aspidosperma rigidum		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for Isocaboxine B (NP0353531)

MOL for NP0353531 (Isocaboxine B)

3D MOL for NP0353531 (Isocaboxine B)

3D SDF for NP0353531 (Isocaboxine B)

3D-SDF for NP0353531 (Isocaboxine B)

PDB for NP0353531 (Isocaboxine B)

3D PDB for NP0353531 (Isocaboxine B)

SMILES for NP0353531 (Isocaboxine B)

INCHI for NP0353531 (Isocaboxine B)

Structure for NP0353531 (Isocaboxine B)

3D Structure for NP0353531 (Isocaboxine B)