NP-MRD: Showing NP-Card for Colchamine (NP0069008)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 14:16:53 UTC

Updated at

2022-04-28 14:16:53 UTC

NP-MRD ID

NP0069008

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colchamine

Description

(+)-Demecolcine belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group. Colchamine is found in Andocymbium palaestinum, Androcymbium melanthioides var.stricta Baker., Androcymbium palaestinum, Colchicum autmnale, Colchicum autumnale L. , Colchicum brachyphyllum, Colchicum doerfleri, Colchicum hierosolymitanum, Colchicum kurdicum, Colchicum megaphylla, Colchicum schimperi, Colchicum speciosum Stev., Colchicum tunicatum, Colchicum turcicum, Colchicum turicum, Colchicum byzantinum, Gloriosa superba , Merendera jolanta, Merendera kurdica, Merendera manissadjianii, Merendera robusta and Merendera sobolifera. Based on a literature review very few articles have been published on (+)-Demecolcine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216162D          

 27 29  0  0  1  0            999 V2000
    2.4790    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    3.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4201    3.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.3899   -4.2846    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -2.8370    1.4229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -2.4597    0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6176   -2.9157   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.7517   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -1.3817   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -1.2997   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -0.0972    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    0.0090    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029   -1.0583    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    1.0696    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    2.3083    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    3.2249   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    1.0186    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    2.1511    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    2.5166    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.1855   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -0.0291   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    1.2001   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    1.9703   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    1.6823   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    2.7275   -0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    4.0283   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    0.4673   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767    0.4585    0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -0.7409    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.9710   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -4.6628    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -4.7709    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -4.7013    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -2.3894    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -2.9126   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.9645   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -2.2665   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -3.2866   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -3.2836    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -2.2157   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -1.9234    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -0.6873    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -1.3687   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    3.4002   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    4.2126    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    2.9860   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    3.5307    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    2.6929    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    1.8552    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    1.4985   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    2.9508   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    3.9936   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    4.6758   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    4.3609   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -1.5441    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 17  2  0
 17 14  1  0
 14 15  1  0
 15 16  1  0
 14 11  2  0
 11 12  1  0
 12 13  1  0
 11  8  1  0
  8  9  1  0
  9 10  1  0
  8  7  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27  3  1  0
  7  6  1  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  6
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
  7 37  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
M  END


  Mrv1652304282216162D          

 27 29  0  0  1  0            999 V2000
    2.4790    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    3.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4201    3.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@@H]1CCC2=C(C(OC)=C(OC)C(OC)=C2)C2=CC=C(OC)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m1/s1

> <INCHI_KEY>
NNJPGOLRFBJNIW-OAHLLOKOSA-N

> <FORMULA>
C21H25NO5

> <MOLECULAR_WEIGHT>
371.433

> <EXACT_MASS>
371.173272909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.987356511746555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-3,4,5,14-tetramethoxy-10-(methylamino)tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-13-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.0757223610000013

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.95792944995127

> <JCHEM_PKA_STRONGEST_BASIC>
9.696083981547261

> <JCHEM_POLAR_SURFACE_AREA>
66.02000000000001

> <JCHEM_REFRACTIVITY>
106.70639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-3,4,5,14-tetramethoxy-10-(methylamino)tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.627   1.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.991   2.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.282   3.517   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.771   3.911   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.281   4.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.742   4.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.824   3.398   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.218   1.909   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.284   3.345   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.283   4.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.574   6.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.938   6.743   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.347   6.123   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.518   7.124   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.970   6.611   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.231   4.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.744   2.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.742   1.611   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.772   1.893   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.773   0.722   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.260  -0.730   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.255   0.159   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.254  -1.012   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.257   2.499   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.770   1.047   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.228   1.087   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.641   1.698   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    1                                                       
CONECT    9    7   10   19                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   18   23                                                       
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   24                                                            
CONECT   26    2   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅NO₅

Average Mass

371.4330 Da

Monoisotopic Mass

371.17327 Da

IUPAC Name

(10R)-3,4,5,14-tetramethoxy-10-(methylamino)tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-13-one

Traditional Name

(10R)-3,4,5,14-tetramethoxy-10-(methylamino)tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-13-one

CAS Registry Number

Not Available

SMILES

CN[C@@H]1CCC2=C(C(OC)=C(OC)C(OC)=C2)C2=CC=C(OC)C(=O)C=C12

InChI Identifier

InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m1/s1

InChI Key

NNJPGOLRFBJNIW-OAHLLOKOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Andocymbium palaestinum	Plant	KNApSAcK
Androcymbium melanthioides var.stricta Baker.	Plant	KNApSAcK
Androcymbium palaestinum	LOTUS Database	35616633
Colchicum autmnale	Plant	KNApSAcK
Colchicum autumnale	Plant	KNApSAcK
Colchicum brachyphyllum	Plant	KNApSAcK
Colchicum doerfleri	LOTUS Database	35616633
Colchicum hierosolymitanum	Plant	KNApSAcK
Colchicum kurdicum	LOTUS Database	35616633
Colchicum megaphylla	Plant	KNApSAcK
Colchicum schimperi	LOTUS Database	35616633
Colchicum speciosum Stev.	Plant	KNApSAcK
Colchicum tunicatum	Plant	KNApSAcK
Colchicum turcicum	LOTUS Database	35616633
Colchicum turicum	Plant	KNApSAcK
Colchicum x byzantinum	LOTUS Database	35616633
Gloriosa superba	Plant	KNApSAcK
Merendera jolanta	Plant	KNApSAcK
Merendera kurdica	Plant	KNApSAcK
Merendera manissadjianii	Plant	KNApSAcK
Merendera robusta	Plant	KNApSAcK
Merendera sobolifera	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Hydrocarbon derivatives

Class

Tropones

Sub Class

Not Available

Direct Parent

Tropones

Alternative Parents

Substituents

Anisole
Tropone
Alkyl aryl ether
Aralkylamine
Benzenoid
Cyclic ketone
Secondary aliphatic amine
Ether
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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
logP	2.52	ALOGPS
logP	2.08	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	16.96	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.71 m³·mol⁻¹	ChemAxon
Polarizability	39.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

553820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

638269

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Colchamine (NP0069008)

MOL for NP0069008 (Colchamine)

3D MOL for NP0069008 (Colchamine)

3D SDF for NP0069008 (Colchamine)

3D-SDF for NP0069008 (Colchamine)

PDB for NP0069008 (Colchamine)

3D PDB for NP0069008 (Colchamine)

SMILES for NP0069008 (Colchamine)

INCHI for NP0069008 (Colchamine)

Structure for NP0069008 (Colchamine)

3D Structure for NP0069008 (Colchamine)