NP-MRD: Showing NP-Card for [9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate (NP0200943)

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Record Information

Version

2.0

Created at

2022-09-04 19:53:43 UTC

Updated at

2022-09-04 19:53:43 UTC

NP-MRD ID

NP0200943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate

Description

[9,21-Dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]Tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate is found in Chloranthus fortunei and Chloranthus japonicus. [9,21-Dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]Tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502482D          

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M  END

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 39 78  1  1
 29 68  1  0
 30 69  1  0
 30 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 27 67  1  6
 26 65  1  0
 26 66  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 45 86  1  1
 46 87  1  0
 46 88  1  0
 47 89  1  6
 13 56  1  0
 13 57  1  0
 13 58  1  0
 10 54  1  6
 11 55  1  0
M  END


  Mrv1533004181502482D          

 47 54  0  0  0  0            999 V2000
    0.8611   -4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -3.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -3.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -2.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -3.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -2.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -1.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -2.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -2.4166    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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  2  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
 11 37  1  0  0  0  0
 30 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  5 47  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0200943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)=C1C2C3=C(CC4C5(C)C6CC6C(O)(COC(=O)C=C(C)CO)C5CC5=C(CO)C(=O)OC245)C2CC2C3(C)C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O11/c1-14(11-37)6-25(39)46-13-35(44)22-9-21(22)33(3)23(35)10-20-18(12-38)32(43)47-36(20)24(33)8-17-16-7-19(16)34(4)27(17)28(36)26(29(40)30(34)41)15(2)31(42)45-5/h6,16,19,21-24,28,30,37-38,41,44H,7-13H2,1-5H3

> <INCHI_KEY>
OWFZOKHQOUUVKD-UHFFFAOYSA-N

> <FORMULA>
C36H42O11

> <MOLECULAR_WEIGHT>
650.721

> <EXACT_MASS>
650.272712172

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.38336084728986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.7292320189999972

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.080181741902901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.944634168732198

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755441318064374

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
166.3941

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       1.607  -8.896   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.815  -7.370   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.597  -6.428   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.828  -7.011   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.813  -4.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.253  -3.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.186  -1.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.709  -0.683   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.179   0.763   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.339   1.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.325  -0.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.843   0.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.560   1.686   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.662   1.411   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.735   2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.155   1.035   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.259  -0.502   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.200  -1.789   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.912  -0.357   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.353  -1.036   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.481  -2.571   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.216  -3.449   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.874  -3.227   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.002  -4.762   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.737  -5.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.395  -5.419   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.660  -4.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.830  -1.075   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.299  -2.521   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.782  -2.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.779  -3.693   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.359  -5.601   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.806  -6.400   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.469  -3.712   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.645  -5.037   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.366  -2.175   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.795  -1.602   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.390   1.714   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.772   2.393   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.669   0.856   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.226  -0.947   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.835  -0.762   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.757  -2.392   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.250  -3.089   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.770  -3.575   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.042  -4.711   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.567  -4.511   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   47                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13   14   28                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17                                                  
CONECT   17   16   18   19   28                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   17   12   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36    7   11   30                                             
CONECT   38    9   39   40                                                  
CONECT   39   38   40                                                       
CONECT   40   39   38   41                                                  
CONECT   41   40    8   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    6   46                                                  
CONECT   46   45                                                            
CONECT   47    5                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
[9,21-Dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0,.0,.0,.0,.0,.0,]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoic acid	Generator
[9,21-Dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₂O₁₁

Average Mass

650.7210 Da

Monoisotopic Mass

650.27271 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)=C1C2C3=C(CC4C5(C)C6CC6C(O)(COC(=O)C=C(C)CO)C5CC5=C(CO)C(=O)OC245)C2CC2C3(C)C(O)C1=O

InChI Identifier

InChI=1S/C36H42O11/c1-14(11-37)6-25(39)46-13-35(44)22-9-21(22)33(3)23(35)10-20-18(12-38)32(43)47-36(20)24(33)8-17-16-7-19(16)34(4)27(17)28(36)26(29(40)30(34)41)15(2)31(42)45-5/h6,16,19,21-24,28,30,37-38,41,44H,7-13H2,1-5H3

InChI Key

OWFZOKHQOUUVKD-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

Species Name	Source	Reference
Chloranthus fortunei	LOTUS Database	35616633
Chloranthus japonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Naphthofuran
Tricarboxylic acid or derivatives
Fatty acid ester
2-furanone
Fatty acyl
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Cyclic ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.55	ALOGPS
logP	0.73	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.39 m³·mol⁻¹	ChemAxon
Polarizability	67.38 Å³	ChemAxon
Number of Rings	8	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate (NP0200943)

MOL for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)

3D MOL for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)

3D SDF for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)

3D-SDF for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)

PDB for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)

3D PDB for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)

SMILES for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)

INCHI for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)

Structure for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)

3D Structure for NP0200943 ([9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-3-methylbut-2-enoate)