NP-MRD: Showing NP-Card for Kansuinine B (NP0052025)

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Record Information

Version

1.0

Created at

2022-04-27 23:12:52 UTC

Updated at

2022-04-27 23:12:53 UTC

NP-MRD ID

NP0052025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kansuinine B

Description

Kansuinine B belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Kansuinine B is found in Euphorbia kansui . Based on a literature review very few articles have been published on Kansuinine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201122D          

 52 56  0  0  1  0            999 V2000
    2.2088   -1.7510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7971   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7989   -2.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2105   -2.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4173   -3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -4.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -4.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0339   -3.9267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8272   -3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -2.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -2.1090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4137   -1.5307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6187   -1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4456   -4.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -4.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -5.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -6.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -7.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -7.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0056   -2.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -3.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -3.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0091   -5.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141   -4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223   -2.2418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9245   -1.4742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2879   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5901   -0.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4700   -0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9143    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -2.2756    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  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
  1 15  1  0  0  0  0
 15 16  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  1  0  0  0
  9 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  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  6 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  4 40  1  0  0  0  0
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 44 45  1  0  0  0  0
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  4 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  1 52  1  1  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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 30 77  1  0
M  END


  Mrv1652304282201122D          

 52 56  0  0  1  0            999 V2000
    2.2088   -1.7510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7971   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7989   -2.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2105   -2.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4173   -3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -4.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -4.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0339   -3.9267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8272   -3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -2.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -2.1090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4137   -1.5307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6187   -1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -4.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -4.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -5.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -6.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -7.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -7.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -2.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -3.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -3.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -4.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091   -5.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141   -4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223   -2.2418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9245   -1.4742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2879   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5901   -0.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -2.2756    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  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
  1 15  1  0  0  0  0
 15 16  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  1  0  0  0
  9 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  6 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 42  1  6  0  0  0
 39 43  1  1  0  0  0
 38 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  4 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  1 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0052025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H]2O[C@H]2C(C)(C)C(=O)[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2)C(=C)[C@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@@H](OC(C)=O)[C@](C)(O)[C@H](O)[C@]2(OC(C)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1

> <INCHI_KEY>
JFOILMZFESGPDU-GXRLDEOZSA-N

> <FORMULA>
C38H42O14

> <MOLECULAR_WEIGHT>
722.74

> <EXACT_MASS>
722.257456032

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.80092284156169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.765593424333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.682846360249812

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08037898186319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.688577150114561

> <JCHEM_POLAR_SURFACE_AREA>
212.55999999999997

> <JCHEM_REFRACTIVITY>
177.50800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate

> <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       4.123  -3.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.221  -2.189   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.835  -0.698   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.705  -2.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.091  -4.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.993  -5.171   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.379  -6.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.338  -7.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.281  -7.741   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.797  -7.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.411  -5.839   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.509  -4.759   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.927  -5.428   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.541  -3.937   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.639  -2.857   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.155  -2.446   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.464  -6.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.450  -5.865   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.698  -8.409   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.667  -9.232   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.568 -10.312   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.084  -9.900   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.954 -11.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.438 -12.214   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.824 -13.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.726 -14.784   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.242 -14.373   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.856 -12.882   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.477  -5.582   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.863  -7.073   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.609  -8.592   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.347  -7.484   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.445  -6.404   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.929  -6.816   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.315  -8.307   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.217  -9.386   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.733  -8.975   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.628  -4.185   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.192  -2.752   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.004  -1.772   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.568  -0.339   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.681  -3.147   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.302  -1.684   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.456  -5.483   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.995  -5.416   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.705  -4.050   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.428  -5.980   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.477  -1.077   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.682  -0.118   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.455   1.405   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.173   0.268   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.312  -4.248   0.000  0.00  0.00           C+0
CONECT    1    2   15   52                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40   48                                             
CONECT    5    4    6   38                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17   18                                             
CONECT   14   13   15   16                                                  
CONECT   15   14    1   16                                                  
CONECT   16   15   14                                                       
CONECT   17   13                                                            
CONECT   18   13                                                            
CONECT   19   10                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29    6   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38    5   39   44                                                  
CONECT   39   38   40   42   43                                             
CONECT   40   39    4   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   39                                                            
CONECT   44   38   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    4   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    1                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
Kansuinin b	MeSH

Chemical Formula

C₃₈H₄₂O₁₄

Average Mass

722.7400 Da

Monoisotopic Mass

722.25746 Da

IUPAC Name

(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate

Traditional Name

(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H]2O[C@H]2C(C)(C)C(=O)[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2)C(=C)[C@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@@H](OC(C)=O)[C@](C)(O)[C@H](O)[C@]2(OC(C)=O)C1=O

InChI Identifier

InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1

InChI Key

JFOILMZFESGPDU-GXRLDEOZSA-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
Euphorbia kansui	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzoate ester (CHEBI:6111 )
Diterpenoids (C20) (C09122 )

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	2.51	ALOGPS
logP	3.77	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	212.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.51 m³·mol⁻¹	ChemAxon
Polarizability	71.8 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

C00003448

Chemspider ID

390598

KEGG Compound ID

C09122

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kansuinine B (NP0052025)

MOL for NP0052025 (Kansuinine B)

3D MOL for NP0052025 (Kansuinine B)

3D SDF for NP0052025 (Kansuinine B)

3D-SDF for NP0052025 (Kansuinine B)

PDB for NP0052025 (Kansuinine B)

3D PDB for NP0052025 (Kansuinine B)

SMILES for NP0052025 (Kansuinine B)

INCHI for NP0052025 (Kansuinine B)

Structure for NP0052025 (Kansuinine B)

3D Structure for NP0052025 (Kansuinine B)