NP-MRD: Showing NP-Card for 13-O-Cinnamoylbaccatin III (NP0138125)

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Record Information

Version

1.0

Created at

2022-05-31 16:59:20 UTC

Updated at

2022-05-31 16:59:20 UTC

NP-MRD ID

NP0138125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-O-Cinnamoylbaccatin III

Description

13-O-Cinnamoylbaccatin III belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. It was first documented in 2022 (PMID: 35633601). Based on a literature review a significant number of articles have been published on 13-O-Cinnamoylbaccatin III (PMID: 35633598) (PMID: 35633543) (PMID: 35633443) (PMID: 35633351).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218592D          

 52 57  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 34 79  1  0
 33 77  1  0
 22 71  1  1
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 21 70  1  6
 15 65  1  0
 15 66  1  0
 13 64  1  1
 12 62  1  0
 12 63  1  0
 10 60  1  6
 11 61  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 51 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 52 95  1  0
 52 96  1  0
 39 81  1  0
 40 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
M  END


  Mrv1652305312218592D          

 52 57  0  0  0  0            999 V2000
    0.7091    2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -1.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -4.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122   -0.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -0.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542   -1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -2.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -4.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  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
 29 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 11 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 45 43  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4CC(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O12/c1-22-27(50-30(44)18-17-25-13-9-7-10-14-25)20-40(47)35(51-36(46)26-15-11-8-12-16-26)33-38(6,28(43)19-29-39(33,21-48-29)52-24(3)42)34(45)32(49-23(2)41)31(22)37(40,4)5/h7-18,27-29,32-33,35,43,47H,19-21H2,1-6H3

> <INCHI_KEY>
PPZXDJGRIUOJEB-UHFFFAOYSA-N

> <FORMULA>
C40H44O12

> <MOLECULAR_WEIGHT>
716.78

> <EXACT_MASS>
716.283276857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.5767835836194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(3-phenylprop-2-enoyl)oxy]-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_LOGP>
4.076619665999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.296393934586451

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.373982311036897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.048164036474777

> <JCHEM_POLAR_SURFACE_AREA>
171.95999999999998

> <JCHEM_REFRACTIVITY>
184.9163

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(3-phenylprop-2-enoyl)oxy]-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  C   UNK     0       1.324   5.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.111   3.711   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.358   2.367   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.651   3.731   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.438   2.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.408   1.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.052   0.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.709   1.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.006  -1.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.405  -2.043   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.835  -1.289   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.334  -2.746   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.441  -1.007   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.212  -2.340   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.443  -3.674   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.903  -3.675   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.214  -5.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.754  -5.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.525  -6.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.757  -7.673   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.217  -7.674   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.445  -6.341   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.465   0.219   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.880  -0.387   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.803  -1.619   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.036  -0.696   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.113   0.537   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.930   2.066   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.514   2.672   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.331   4.201   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.281   1.749   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.282   3.289   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.008   2.703   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.357   4.203   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.929  -1.597   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.501  -3.027   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.026  -3.246   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.549  -4.238   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.229  -0.009   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.753   0.211   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.165   1.213   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.677  -2.093   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.688  -3.633   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.027  -4.394   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.640  -4.412   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.630  -5.952   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.958  -6.731   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.947  -8.271   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.276  -9.051   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.615  -8.290   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.625  -6.750   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.297  -5.971   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   39                                             
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   13   24   31                                                  
CONECT   24   23   25   27   35                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   24   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   32   33                                             
CONECT   32   31                                                            
CONECT   33   31    5   34                                                  
CONECT   34   33                                                            
CONECT   35   24   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   11    6   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    9   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₁₂

Average Mass

716.7800 Da

Monoisotopic Mass

716.28328 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

220932-65-0

SMILES

CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4CC(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C40H44O12/c1-22-27(50-30(44)18-17-25-13-9-7-10-14-25)20-40(47)35(51-36(46)26-15-11-8-12-16-26)33-38(6,28(43)19-29-39(33,21-48-29)52-24(3)42)34(45)32(49-23(2)41)31(22)37(40,4)5/h7-18,27-29,32-33,35,43,47H,19-21H2,1-6H3

InChI Key

PPZXDJGRIUOJEB-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Styrene
Alpha-acyloxy ketone
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Tertiary alcohol
Enoate ester
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Oxetane
Ketone
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78385482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pitman BM, Kadhim K, Tarone R, Jones E, Linz D, Lim M, Heath KM, Scanlan N, Roberts-Thomson KC, Young GD, Wong CX, Sanders P, Mariani JA, Lau DH: Impact of device length on electrogram sensing in miniaturized insertable cardiac monitors. J Electrocardiol. 2022 May 21;73:42-48. doi: 10.1016/j.jelectrocard.2022.05.008. [PubMed:35633601 ]
Warren PA: The impact of choice discriminability and outcome valence on visual decision making under risk. Vision Res. 2022 May 25;199:108073. doi: 10.1016/j.visres.2022.108073. [PubMed:35633598 ]
Wira Wiguna IGW, Indrani Remitha NPS, Sadvika IGAS, Wiranata S, Putra IWAS, Adiputra PAT, Supadmanaba IGP, Wihandani DM: Pretreatment Leukocyte Count Ratios as Metastatic Predictive Factors in Luminal Type Breast Cancer. Asian Pac J Cancer Prev. 2022 May 1;23(5):1595-1601. doi: 10.31557/APJCP.2022.23.5.1595. [PubMed:35633543 ]
Kumar K, Banerjee Dixit A, Tripathi M, Dubey V, Siraj F, Sharma MC, Lalwani S, Chandra PS, Banerjee J: Transcriptomic profiling of nonneoplastic cortical tissues reveals epileptogenic mechanisms in dysembryoplastic neuroepithelial tumors. Funct Integr Genomics. 2022 May 28. pii: 10.1007/s10142-022-00869-1. doi: 10.1007/s10142-022-00869-1. [PubMed:35633443 ]
Ankin ML, Petryk TM, Radomski OA, Ladyka VA, capital KA, Cyrillicerechanyn capital I, UkrainianV, Fedoniuk LY, Sas MP: LONG-TERM RESULTS OF TREATING PATIENTS WITH OPEN FRACTURES OF LOW-LEG BONES. Wiad Lek. 2022;75(4 pt 1):803-808. doi: 10.36740/WLek202204110. [PubMed:35633351 ]

Showing NP-Card for 13-O-Cinnamoylbaccatin III (NP0138125)

MOL for NP0138125 (13-O-Cinnamoylbaccatin III)

3D MOL for NP0138125 (13-O-Cinnamoylbaccatin III)

3D SDF for NP0138125 (13-O-Cinnamoylbaccatin III)

3D-SDF for NP0138125 (13-O-Cinnamoylbaccatin III)

PDB for NP0138125 (13-O-Cinnamoylbaccatin III)

3D PDB for NP0138125 (13-O-Cinnamoylbaccatin III)

SMILES for NP0138125 (13-O-Cinnamoylbaccatin III)

INCHI for NP0138125 (13-O-Cinnamoylbaccatin III)

Structure for NP0138125 (13-O-Cinnamoylbaccatin III)

3D Structure for NP0138125 (13-O-Cinnamoylbaccatin III)