NP-MRD: Showing NP-Card for Maytansine (NP0051371)

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Record Information

Version

2.0

Created at

2022-04-27 22:45:50 UTC

Updated at

2022-04-27 22:45:51 UTC

NP-MRD ID

NP0051371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maytansine

Description

Maytansine, also known as NSC 153858 or DM1, maytansinoid, belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Thus, maytansine is considered to be a macrolide. Maytansine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Maytansine is found in Actinosynnema pretiosum, Maytenus buchananii , Maytenus confertiflorus, Gymnosporia diversifolia, Maytenus guangsinensis, Maytenus hookeri, Maytenus ovatus, Maytenus senata, Maytenus serrata and Putterlickia verrucosa. Maytansine was first documented in 1975 (PMID: 1241159). Based on a literature review a small amount of articles have been published on maytansine (PMID: 20937594) (PMID: 367597) (PMID: 3834790) (PMID: 628025).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652304282200452D          

 48 51  0  0  1  0            999 V2000
   -0.7917    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0207    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    0.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END

  Mrv1652304282200452D          

 48 51  0  0  1  0            999 V2000
   -0.7917    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    0.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    2.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8169    2.5237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9596    3.3363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4199    4.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9737    4.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1354    5.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    6.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    6.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    5.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    5.0506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8122    4.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6471    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    3.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    5.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    4.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    4.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    5.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    1.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    2.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9719    2.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    2.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -0.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    1.4753    0.0000 Cl  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 20 30  1  0  0  0  0
 15 30  1  6  0  0  0
 20 31  1  1  0  0  0
 14 32  1  1  0  0  0
 13 33  1  1  0  0  0
 12 33  1  0  0  0  0
 12 34  1  6  0  0  0
 11 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 38 44  1  1  0  0  0
  7 45  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1\C=C\C=C(C)\CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1

> <INCHI_KEY>
WKPWGQKGSOKKOO-RSFHAFMBSA-N

> <FORMULA>
C34H46ClN3O10

> <MOLECULAR_WEIGHT>
692.2

> <EXACT_MASS>
691.2871724

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.200147207344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-(N-methylacetamido)propanoate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.02626590933333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.717030313016837

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.392376940778215

> <JCHEM_PKA_STRONGEST_BASIC>
-1.885860982367043

> <JCHEM_POLAR_SURFACE_AREA>
156.47

> <JCHEM_REFRACTIVITY>
176.1534

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-(N-methylacetamido)propanoate

> <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      -1.478   1.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.282   0.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.889  -0.497   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.039   1.252   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.777   2.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.477   0.269   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.975   0.074   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.722   1.443   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.544   2.435   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.912   2.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.946   3.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.258   4.711   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.525   6.228   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.384   7.519   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.551   8.849   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.853  10.382   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.703  11.428   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.027  12.934   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.227  10.948   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.888   9.428   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.516   8.690   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.208   7.178   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.084   6.357   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.241   4.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.440   3.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.946   2.498   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.918   4.333   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.280   9.609   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.133   8.998   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.057   8.399   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.661  10.358   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.924   7.497   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.705   5.239   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.773   4.434   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.280   3.144   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.614   3.914   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.859   4.819   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.947   3.144   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       9.281   3.914   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      10.615   3.144   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.948   3.914   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.615   1.604   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.281   5.454   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.947   1.604   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.674  -1.299   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.765  -0.307   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.144  -1.800   0.000  0.00  0.00           C+0
HETATM   48 Cl   UNK     0      -1.852   2.754   0.000  0.00  0.00          Cl+0
CONECT    1    2    6   48                                                  
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   35                                                  
CONECT   12   11   13   33   34                                             
CONECT   13   12   14   33                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   30   31                                             
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25    4                                                       
CONECT   27   25                                                            
CONECT   28   21   29                                                       
CONECT   29   28                                                            
CONECT   30   20   15                                                       
CONECT   31   20                                                            
CONECT   32   14                                                            
CONECT   33   13   12                                                       
CONECT   34   12                                                            
CONECT   35   11   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45    7                                                            
CONECT   46    2   47                                                       
CONECT   47   46                                                            
CONECT   48    1                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
Maitansina	ChEBI
Maitansine	ChEBI
Maitansinum	ChEBI
NSC 153858	ChEBI
NSC-153858	ChEBI
DM1, Maytansinoid	MeSH
DM4, Maytansinoid	MeSH
DMMO maytansine	MeSH
DMMO-maytansine	MeSH
Maytansinoid DM1	MeSH
Maytansinoid DM4	MeSH
Mertansine	MeSH
N2'-Deacetyl-N2'-(4-mercapto-4-methyl-1-oxopentyl)maytansine	MeSH
Ravtansine	MeSH
Soravtansine	MeSH
Emtansine	MeSH

Chemical Formula

C₃₄H₄₆ClN₃O₁₀

Average Mass

692.2000 Da

Monoisotopic Mass

691.28717 Da

IUPAC Name

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-(N-methylacetamido)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1\C=C\C=C(C)\CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2

InChI Identifier

InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1

InChI Key

WKPWGQKGSOKKOO-RSFHAFMBSA-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
Actinosynnema pretiosum	LOTUS Database	35616633
Maytenus buchananii	Plant	KNApSAcK
Maytenus confertiflorus	Plant	KNApSAcK
Maytenus diversifolia	LOTUS Database	35616633
Maytenus guangsinensis	Plant	KNApSAcK
Maytenus hookeri	Plant	KNApSAcK
Maytenus ovatus	Plant	KNApSAcK
Maytenus senata	Plant	KNApSAcK
Maytenus serrata	Plant	KNApSAcK
Putterlickia verrucosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Alpha-amino acid ester
Alanine or derivatives
Alpha-amino acid or derivatives
Anisole
Alkyl aryl ether
1,3-oxazinane
Oxazinane
Benzenoid
Aryl halide
Aryl chloride
Carbamic acid ester
Tertiary carboxylic acid amide
Acetamide
Lactam
Carboxamide group
Carboxylic acid ester
Carbonic acid derivative
Alkanolamine
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organic oxygen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbamate ester (CHEBI:6701 )
organic heterotetracyclic compound (CHEBI:6701 )
organochlorine compound (CHEBI:6701 )
epoxide (CHEBI:6701 )
alpha-amino acid ester (CHEBI:6701 )
maytansinoid (CHEBI:6701 )
Macrolides and lactone polyketides (C10606 )
Macrolides and lactone polyketides (LMPK04000017 )

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	2.31	ALOGPS
logP	3.03	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	156.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.15 m³·mol⁻¹	ChemAxon
Polarizability	69.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002351

Chemspider ID

10274768

KEGG Compound ID

C10606

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Maytansine

METLIN ID

Not Available

PubChem Compound

5281828

PDB ID

Not Available

ChEBI ID

6701

Good Scents ID

Not Available

References

General References

Remillard S, Rebhun LI, Howie GA, Kupchan SM: Antimitotic activity of the potent tumor inhibitor maytansine. Science. 1975 Sep 19;189(4207):1002-5. doi: 10.1126/science.1241159. [PubMed:1241159 ]
Lopus M, Oroudjev E, Wilson L, Wilhelm S, Widdison W, Chari R, Jordan MA: Maytansine and cellular metabolites of antibody-maytansinoid conjugates strongly suppress microtubule dynamics by binding to microtubules. Mol Cancer Ther. 2010 Oct;9(10):2689-99. doi: 10.1158/1535-7163.MCT-10-0644. [PubMed:20937594 ]
Issell BF, Crooke ST: Maytansine. Cancer Treat Rev. 1978 Dec;5(4):199-207. doi: 10.1016/s0305-7372(78)80014-0. [PubMed:367597 ]
Ravry MJ, Omura GA, Birch R: Phase II evaluation of maytansine (NSC 153858) in advanced cancer. A Southeastern Cancer Study Group trial. Am J Clin Oncol. 1985 Apr;8(2):148-50. doi: 10.1097/00000421-198504000-00007. [PubMed:3834790 ]
Eagan RT, Ingle JN, Rubin J, Frytak S, Moertel CG: Early clinical study of an intermittent schedule for maytansine (NSC-153858): brief communication. J Natl Cancer Inst. 1978 Jan;60(1):93-6. doi: 10.1093/jnci/60.1.93. [PubMed:628025 ]

Showing NP-Card for Maytansine (NP0051371)

MOL for NP0051371 (Maytansine)

3D MOL for NP0051371 (Maytansine)

3D SDF for NP0051371 (Maytansine)

3D-SDF for NP0051371 (Maytansine)

PDB for NP0051371 (Maytansine)

3D PDB for NP0051371 (Maytansine)

SMILES for NP0051371 (Maytansine)

INCHI for NP0051371 (Maytansine)

Structure for NP0051371 (Maytansine)

3D Structure for NP0051371 (Maytansine)