NP-MRD: Showing NP-Card for 1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate (NP0272137)

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Record Information

Version

2.0

Created at

2022-09-08 18:39:14 UTC

Updated at

2022-09-08 18:39:14 UTC

NP-MRD ID

NP0272137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate

Description

1-(9,21-Dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate is found in Chloranthus fortunei. Based on a literature review very few articles have been published on 1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220392D          

 55 62  0  0  0  0            999 V2000
    1.7685  -10.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716  -10.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -9.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -9.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -8.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -8.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -7.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -7.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -6.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -6.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -5.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -3.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -3.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -3.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1139   -3.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5124   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0970   -2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1031   -2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1428   -4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3446   -5.8555    0.0000 O   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  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 33 51  1  0  0  0  0
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 12 52  1  0  0  0  0
 31 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 11 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

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 49100  1  6
 50101  1  0
 50102  1  0
 51103  1  6
M  END


  Mrv1652309082220392D          

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 11 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0272137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(=O)OCC1=C2CC3C(O)(COC(=O)C=C(C)CO)C4CC4C3(C)C3CC4=C5C(C(=C(C)C(=O)OC)C(=O)C(O)C5(C)C5CC45)C23OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H48O14/c1-17(14-42)9-30(45)54-16-40(50)25-12-24(25)38(3)26(40)13-23-21(15-53-29(44)8-7-28(43)51-5)37(49)55-41(23)27(38)11-20-19-10-22(19)39(4)32(20)33(41)31(34(46)35(39)47)18(2)36(48)52-6/h9,19,22,24-27,33,35,42,47,50H,7-8,10-16H2,1-6H3

> <INCHI_KEY>
BZYXGNOWZQQMDJ-UHFFFAOYSA-N

> <FORMULA>
C41H48O14

> <MOLECULAR_WEIGHT>
764.821

> <EXACT_MASS>
764.304406226

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.6840144881487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-5-yl)methyl 4-methyl butanedioate

> <JCHEM_LOGP>
1.1411142323333316

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.087381618290657

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.944617802867282

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755441318064374

> <JCHEM_POLAR_SURFACE_AREA>
209.26

> <JCHEM_REFRACTIVITY>
191.20800000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-5-yl)methyl 4-methyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       3.301 -19.685   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.000 -18.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.064 -17.318   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.548 -16.907   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.942 -16.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.951 -15.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.901 -13.825   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.636 -13.925   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.606 -12.398   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.106 -11.612   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.829  -9.841   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.832  -8.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.315  -8.399   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.784  -6.954   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.645  -6.381   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.819  -7.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.394  -6.279   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.946  -6.729   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.057  -5.663   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.690  -4.168   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.536  -6.093   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.648  -5.027   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.280  -3.531   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.127  -5.456   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.238  -4.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.542  -4.844   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.121  -3.363   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.952  -4.468   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.771  -5.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.426  -4.252   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.288  -6.035   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.275  -4.853   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.792  -5.116   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.323  -6.562   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.692  -7.493   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.867  -9.190   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.714 -10.698   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.981 -10.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.065 -12.318   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.925 -13.353   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.532 -12.787   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.859 -14.292   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.384  -9.454   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.603 -10.635   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.371  -8.271   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.936  -8.627   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.840  -6.825   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.277  -6.064   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.282  -5.023   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.386  -3.486   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.004  -4.165   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.819  -7.481   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.248  -8.054   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.145  -9.590   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.243 -10.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   54                                                  
CONECT   12   11   13   52                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   17   26                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   15   27   28                                                  
CONECT   27   26   28                                                       
CONECT   28   27   26   29                                                  
CONECT   29   28   14   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   52                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   51                                                  
CONECT   34   33   35   47                                                  
CONECT   35   34   36   52                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   36   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   34   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49   51                                                       
CONECT   51   50   33   49                                                  
CONECT   52   35   12   31   53                                             
CONECT   53   52   54                                                       
CONECT   54   53   11   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Value	Source
1-(9,21-Dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioic acid	Generator

Chemical Formula

C₄₁H₄₈O₁₄

Average Mass

764.8210 Da

Monoisotopic Mass

764.30441 Da

IUPAC Name

1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-5-yl)methyl 4-methyl butanedioate

Traditional Name

1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-5-yl)methyl 4-methyl butanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(=O)OCC1=C2CC3C(O)(COC(=O)C=C(C)CO)C4CC4C3(C)C3CC4=C5C(C(=C(C)C(=O)OC)C(=O)C(O)C5(C)C5CC45)C23OC1=O

InChI Identifier

InChI=1S/C41H48O14/c1-17(14-42)9-30(45)54-16-40(50)25-12-24(25)38(3)26(40)13-23-21(15-53-29(44)8-7-28(43)51-5)37(49)55-41(23)27(38)11-20-19-10-22(19)39(4)32(20)33(41)31(34(46)35(39)47)18(2)36(48)52-6/h9,19,22,24-27,33,35,42,47,50H,7-8,10-16H2,1-6H3

InChI Key

BZYXGNOWZQQMDJ-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

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
Pentacarboxylic acid or derivatives
Naphthofuran
Fatty acid ester
Fatty acid methyl ester
2-furanone
Fatty acyl
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
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	1.14	ChemAxon
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	209.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	191.21 m³·mol⁻¹	ChemAxon
Polarizability	78.68 Å³	ChemAxon
Number of Rings	8	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

76022451

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0272137 (1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate)

3D MOL for NP0272137 (1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate)

3D SDF for NP0272137 (1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate)

3D-SDF for NP0272137 (1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate)

PDB for NP0272137 (1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate)

3D PDB for NP0272137 (1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate)

SMILES for NP0272137 (1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate)

INCHI for NP0272137 (1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate)

Structure for NP0272137 (1-(9,21-dihydroxy-9-{[(4-hydroxy-3-methylbut-2-enoyl)oxy]methyl}-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-5-yl)methyl 4-methyl butanedioate)