NP-MRD: Showing NP-Card for Chiapenine ES-IV (NP0078980)

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Record Information

Version

2.0

Created at

2022-04-29 00:03:27 UTC

Updated at

2022-04-29 00:03:27 UTC

NP-MRD ID

NP0078980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chiapenine ES-IV

Description

[(1R,3R,15S,18R,19R,20S,21R,22R,24S,25R,26R)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-21-yl]methyl acetate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Chiapenine ES-IV is found in Maytenus chiapensis. Based on a literature review very few articles have been published on [(1R,3R,15S,18R,19R,20S,21R,22R,24S,25R,26R)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-21-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202032D          

 52 56  0  0  1  0            999 V2000
    0.7719    0.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2568   -0.0268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2129    0.7256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3851    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    1.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    0.5080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7278   -0.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9052   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -1.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -3.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    0.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8261    1.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2149    2.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4285    2.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2627    3.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5133    4.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    3.6949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0430    2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1345   -1.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  6  0  0  0
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  7 10  1  1  0  0  0
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  6 14  1  0  0  0  0
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  5 17  1  0  0  0  0
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  1 49  1  6  0  0  0
 49 50  1  0  0  0  0
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M  END

     RDKit          3D

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 21 70  1  0
 22 71  1  0
 22 72  1  0
 27 75  1  0
 26 74  1  0
 25 73  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 37 81  1  1
 40 82  1  0
 40 83  1  0
 40 84  1  0
 42 85  1  1
 45 86  1  6
 48 87  1  0
 48 88  1  0
 48 89  1  0
 51 90  1  0
 51 91  1  0
 51 92  1  0
 52 93  1  0
M  END


  Mrv1652304292202032D          

 52 56  0  0  1  0            999 V2000
    0.7719    0.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2568   -0.0268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2129    0.7256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3851    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    1.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    0.5080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7278   -0.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9052   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -1.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -3.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    0.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8261    1.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2149    2.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4285    2.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5084    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    3.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    4.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    3.6949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0802    2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    0.8586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    4.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    4.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    2.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -0.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -1.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -3.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -1.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  6  0  0  0
  8  9  2  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 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
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  3 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 23 36  1  6  0  0  0
 23 37  1  1  0  0  0
 15 38  1  6  0  0  0
 14 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  6 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  3 48  1  1  0  0  0
  1 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](O)[C@H]3OC(=O)[C@@](C)(O)CCC4=C(C=CC=N4)C(=O)OC[C@]4(C)O[C@]1([C@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O)[C@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H41NO17/c1-15(36)46-14-33-26(49-17(3)38)22(40)21-24(48-16(2)37)34(33)32(7,45)25(23(41)27(33)50-18(4)39)51-29(43)30(5,44)11-10-20-19(9-8-12-35-20)28(42)47-13-31(21,6)52-34/h8-9,12,21,23-27,41,44-45H,10-11,13-14H2,1-7H3/t21-,23-,24+,25+,26-,27+,30-,31-,32+,33-,34+/m0/s1

> <INCHI_KEY>
YSAMOJKSARGIAB-LHSWWYPGSA-N

> <FORMULA>
C34H41NO17

> <MOLECULAR_WEIGHT>
735.692

> <EXACT_MASS>
735.237448864

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.08208727343398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,3R,15S,18R,19R,20S,21R,22R,24S,25R,26R)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-1.6064026700000018

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.292647982521185

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.044351831731461

> <JCHEM_PKA_STRONGEST_BASIC>
2.714863403318826

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
165.5082

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3R,15S,18R,19R,20S,21R,22R,24S,25R,26R)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.441   0.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.479  -0.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.397   1.355   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.719   2.442   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.250   2.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.527   0.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.225  -0.684   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.690  -1.142   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.051  -1.792   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.475  -2.554   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.000  -4.635   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.717  -6.225   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.635  -5.603   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.029   1.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.275   3.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.134   4.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   3.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.816   5.433   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.625   5.182   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.224   5.925   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.148   7.217   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.691   8.789   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.693   6.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.616   5.585   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.547   3.969   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.404   2.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.888   2.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.069   2.852   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.491   1.256   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.358   3.495   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.305   3.021   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.360   1.070   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.349  -0.111   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.866   0.156   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       7.393   1.603   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.739   8.549   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.123   7.733   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.416   4.472   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.645   1.213   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.142   0.190   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.790  -0.261   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.844  -1.596   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.354  -1.205   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.163  -3.238   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.495  -4.545   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.144  -6.168   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.081  -4.985   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.981   0.967   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.362  -0.636   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.774  -2.345   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.049  -3.447   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.251  -2.955   0.000  0.00  0.00           C+0
CONECT    1    2    5   49                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   31   48                                             
CONECT    4    3    5                                                       
CONECT    5    4    1    6   17                                             
CONECT    6    5    7   14   43                                             
CONECT    7    6    8   10                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15   39                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16    5   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36   37                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    3                                                       
CONECT   32   27   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   26                                                       
CONECT   36   23                                                            
CONECT   37   23                                                            
CONECT   38   15                                                            
CONECT   39   14   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    6   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    3                                                            
CONECT   49    1   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
[(1R,3R,15S,18R,19R,20S,21R,22R,24S,25R,26R)-20,22,25-Tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-21-yl]methyl acetic acid	Generator

Chemical Formula

C₃₄H₄₁NO₁₇

Average Mass

735.6920 Da

Monoisotopic Mass

735.23745 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](O)[C@H]3OC(=O)[C@@](C)(O)CCC4=C(C=CC=N4)C(=O)OC[C@]4(C)O[C@]1([C@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O)[C@]3(C)O

InChI Identifier

InChI=1S/C34H41NO17/c1-15(36)46-14-33-26(49-17(3)38)22(40)21-24(48-16(2)37)34(33)32(7,45)25(23(41)27(33)50-18(4)39)51-29(43)30(5,44)11-10-20-19(9-8-12-35-20)28(42)47-13-31(21,6)52-34/h8-9,12,21,23-27,41,44-45H,10-11,13-14H2,1-7H3/t21-,23-,24+,25+,26-,27+,30-,31-,32+,33-,34+/m0/s1

InChI Key

YSAMOJKSARGIAB-LHSWWYPGSA-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
Maytenus chiapensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Terpene lactone
Sesquiterpenoid
Agarofuran
Pyridine carboxylic acid
Alpha-acyloxy ketone
Oxepane
Pyridine
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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
logP	0.79	ALOGPS
logP	-1.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	257.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.51 m³·mol⁻¹	ChemAxon
Polarizability	70.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

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

162924578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Chiapenine ES-IV (NP0078980)

MOL for NP0078980 (Chiapenine ES-IV)

3D MOL for NP0078980 (Chiapenine ES-IV)

3D SDF for NP0078980 (Chiapenine ES-IV)

3D-SDF for NP0078980 (Chiapenine ES-IV)

PDB for NP0078980 (Chiapenine ES-IV)

3D PDB for NP0078980 (Chiapenine ES-IV)

SMILES for NP0078980 (Chiapenine ES-IV)

INCHI for NP0078980 (Chiapenine ES-IV)

Structure for NP0078980 (Chiapenine ES-IV)

3D Structure for NP0078980 (Chiapenine ES-IV)