NP-MRD: Showing NP-Card for {5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate (NP0172818)

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Record Information

Version

2.0

Created at

2022-09-03 09:50:01 UTC

Updated at

2022-09-03 09:50:01 UTC

NP-MRD ID

NP0172818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate

Description

{5-[(Acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. {5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate is found in Chloranthus henryi, Chloranthus holostegius and Chloranthus spicatus. {5-[(Acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522302D          

 49 56  0  0  0  0            999 V2000
   -0.6709   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 39 40  2  0
 39 38  1  0
 37 38  1  1
 18 36  1  0
 36 35  1  0
 35 34  1  0
 34 32  1  0
 32 33  1  6
 32 30  1  0
 30 31  1  0
 30 28  1  0
 28 29  2  0
 28 21  1  0
 37 20  1  0
 34 36  1  0
 32 19  1  0
 37 16  1  0
 49 14  1  0
 37 47  1  0
 11 13  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 20 70  1  6
 17 68  1  0
 17 69  1  0
 16 67  1  6
 15 64  1  0
 15 65  1  0
 15 66  1  0
 13 63  1  1
 12 61  1  0
 12 62  1  0
 11 60  1  6
 10 59  1  0
  8 57  1  0
  8 58  1  0
  4 54  1  0
  4 55  1  0
  4 56  1  0
  2 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 49 93  1  1
 48 91  1  0
 48 92  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
 36 85  1  6
 35 83  1  0
 35 84  1  0
 34 82  1  1
 33 79  1  0
 33 80  1  0
 33 81  1  0
 30 77  1  1
 31 78  1  0
M  END


  Mrv1533004161522302D          

 49 56  0  0  0  0            999 V2000
   -0.6709   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -3.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -3.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.5865    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
    1.8940    0.8921    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
    3.7753   -1.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    0.9998    0.0000 C   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
    1.2343   -2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -3.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -3.4438    0.0000 C   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
   -0.3402   -2.7055    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
   -2.0571   -0.4000    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
   -2.3060   -1.5509    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
   -1.5537   -2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -2.4252    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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 23 26  1  0  0  0  0
 17 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 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
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 39  1  0  0  0  0
 11 39  1  0  0  0  0
 29 39  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  2  0  0  0  0
  5 49  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0172818

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3

> <INCHI_KEY>
WZKZSZYDBUUHLB-UHFFFAOYSA-N

> <FORMULA>
C38H44O11

> <MOLECULAR_WEIGHT>
676.759

> <EXACT_MASS>
676.288362237

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.03452435725622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.6033178036666653

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.09162444323686

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9446178417717017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4379940828538826

> <JCHEM_POLAR_SURFACE_AREA>
162.73000000000002

> <JCHEM_REFRACTIVITY>
173.84600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.252  -8.449   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.957  -6.938   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.499  -6.438   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.661  -7.449   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.814  -4.828   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       3.535   1.665   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       7.047  -1.900   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.890  -0.280   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.177  -1.199   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.579  -0.561   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.832  -1.456   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.727   0.971   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.129   1.609   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.277   3.142   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.474   1.866   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.830  -1.075   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.299  -2.521   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.782  -2.784   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.779  -3.693   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.304  -5.566   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.777  -6.422   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.112  -5.655   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.116  -4.115   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.444  -6.428   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.469  -3.712   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.635  -5.050   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.366  -2.175   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.795  -1.602   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.390   1.714   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.772   2.393   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.669   0.856   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.226  -0.947   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.840  -0.747   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.757  -2.392   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.304  -2.895   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.770  -3.575   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.900  -4.829   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.579  -4.527   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   49                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13   14   27                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17                                                  
CONECT   17   16   18   19   27                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   17   12   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    7   11   29                                             
CONECT   40    9   41   42                                                  
CONECT   41   40   42                                                       
CONECT   42   41   40   43                                                  
CONECT   43   42    8   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    6   48                                                  
CONECT   48   47                                                            
CONECT   49    5                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Value	Source
{5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoic acid	Generator
{5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₄O₁₁

Average Mass

676.7590 Da

Monoisotopic Mass

676.28836 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)=CC)C5CC5=C(COC(C)=O)C(=O)OC245)C2CC2C3(C)C(O)C1=O

InChI Identifier

InChI=1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3

InChI Key

WZKZSZYDBUUHLB-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 henryi	LOTUS Database	35616633
Chloranthus holostegius	LOTUS Database	35616633
Chloranthus spicatus	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
Tetracarboxylic 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
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	2.78	ALOGPS
logP	2.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.85 m³·mol⁻¹	ChemAxon
Polarizability	71.03 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

74317493

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate (NP0172818)

MOL for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)

3D MOL for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)

3D SDF for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)

3D-SDF for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)

PDB for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)

3D PDB for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)

SMILES for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)

INCHI for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)

Structure for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)

3D Structure for NP0172818 ({5-[(acetyloxy)methyl]-9,21-dihydroxy-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 2-methylbut-2-enoate)