NP-MRD: Showing NP-Card for Caboxine A (NP0140582)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 21:41:34 UTC

Updated at

2022-06-29 21:41:35 UTC

NP-MRD ID

NP0140582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Caboxine A

Description

Caboxine A belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. Caboxine A is found in Mitragyna diversifolia. Based on a literature review very few articles have been published on Caboxine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223412D          

 29 33  0  0  1  0            999 V2000
    4.1345   -2.2168    0.0000 C   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
    2.9933   -1.3568    0.0000 C   0  0  2  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
    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
    0.5338   -1.2276    0.0000 C   0  0  1  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
    1.8521   -0.4968    0.0000 C   0  0  0  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
    3.1675    0.0615    0.0000 C   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
    2.8451    0.8209    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
    3.3417    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
    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
    0.0266    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
    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
    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
   -0.6104   -0.5401    0.0000 N   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
   -0.7130   -2.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9  5  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 55 59  0  0  0  0  0  0  0  0999 V2000
   -4.3003    3.8178    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    2.5727    0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    1.8824    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    2.4096    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    0.6231   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.1298   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -1.0762   -1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -2.0970   -1.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5874   -3.2647   -2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.6163   -0.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7198   -2.0940    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -1.9586    0.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.6092    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -0.5137    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936   -0.6219    0.5563 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2438   -1.8870    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -3.0520    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -1.5918   -0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -0.1801   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    0.5462   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.9117   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    2.6613   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780    2.0525   -1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    2.5639   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    1.8038    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.4024    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -0.8155   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7925    0.2612   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -0.1209   -0.9152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3622    4.6176    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    3.8530    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    3.8583    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    0.6952   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -2.4992   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -4.2376   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -3.1682   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -3.3367   -2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -2.1089   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.5318    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -3.1578    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -2.5105    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -1.2906    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    0.4771    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -0.8046    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -2.2941   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.0455   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195    1.1826   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4180    1.6616   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    2.7686   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    3.6618   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.2820    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -1.1386   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.4453    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    1.2311   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.1595   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 15 16  1  1
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 26  2  0
 26 25  1  0
 25 24  2  0
 24 21  1  0
 21 22  1  0
 22 23  1  0
 21 20  2  0
 29  5  1  0
 20 19  1  0
 29 10  1  0
 27 12  1  0
 26 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  8 34  1  1
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 27 52  1  6
 28 53  1  0
 28 54  1  0
 29 55  1  6
 18 45  1  0
 25 51  1  0
 24 50  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 20 46  1  0
M  END


  Mrv1652306292223412D          

 29 33  0  0  1  0            999 V2000
    4.1345   -2.2168    0.0000 C   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
    2.9933   -1.3568    0.0000 C   0  0  2  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
    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
    0.5338   -1.2276    0.0000 C   0  0  1  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
    1.8521   -0.4968    0.0000 C   0  0  0  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
    3.1675    0.0615    0.0000 C   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
    2.8451    0.8209    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
    3.3417    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
    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
    0.0266    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
    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
    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
   -0.6104   -0.5401    0.0000 N   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
   -0.7130   -2.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9  5  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0140582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4([C@@H]3C[C@H]12)C(=O)NC1=C4C=CC(OC)=C1

> <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-IHGKUHQXSA-N

> <FORMULA>
C22H26N2O5

> <MOLECULAR_WEIGHT>
398.459

> <EXACT_MASS>
398.184171945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.94618132032363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1'S,3S,4'aS,5'aS,10'aS)-6-methoxy-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.547254181333334

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.862301632785911

> <JCHEM_PKA_STRONGEST_BASIC>
10.616729574213917

> <JCHEM_POLAR_SURFACE_AREA>
77.1

> <JCHEM_REFRACTIVITY>
107.8556

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,3S,4'aS,5'aS,10'aS)-6-methoxy-1'-methyl-2-oxo-1',4'a,5',5'a,7',8',10',10'a-octahydro-1H-spiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       7.718  -4.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.116  -2.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.588  -2.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.661  -3.763   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       0.996  -2.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530  -2.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.457  -0.927   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.986  -1.115   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       7.441  -0.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.043  -1.491   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.311   1.532   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  O   UNK     0       6.238   2.762   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.636   4.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.343  -0.791   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.023   0.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.050   1.542   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.397   2.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.717   1.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.690  -0.044   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.423   3.828   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.103   4.621   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.139  -1.008   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.538  -2.426   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.331  -3.746   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   28                                             
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    2                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19    8   20   24                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   20   28                                                       
CONECT   28   27    8   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    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

COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4([C@@H]3C[C@H]12)C(=O)NC1=C4C=CC(OC)=C1

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-IHGKUHQXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mitragyna diversifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indolizidines

Sub Class

Not Available

Direct Parent

Indolizidines

Alternative Parents

Substituents

Indole or derivatives
Dihydroindole
Indolizidine
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Piperidine
N-alkylpyrrolidine
Benzenoid
Enoate ester
Vinylogous ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Pyrrolidine
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Carboxylic acid ester
Lactam
Tertiary amine
Secondary carboxylic acid amide
Oxacycle
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28424337

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91895272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Caboxine A (NP0140582)

MOL for NP0140582 (Caboxine A)

3D MOL for NP0140582 (Caboxine A)

3D SDF for NP0140582 (Caboxine A)

3D-SDF for NP0140582 (Caboxine A)

PDB for NP0140582 (Caboxine A)

3D PDB for NP0140582 (Caboxine A)

SMILES for NP0140582 (Caboxine A)

INCHI for NP0140582 (Caboxine A)

Structure for NP0140582 (Caboxine A)

3D Structure for NP0140582 (Caboxine A)