NP-MRD: Showing NP-Card for (1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate (NP0144055)

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Record Information

Version

2.0

Created at

2022-09-01 22:55:54 UTC

Updated at

2022-09-01 22:55:54 UTC

NP-MRD ID

NP0144055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate

Description

CHEMBL500720 belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on CHEMBL500720.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200552D          

 44 47  0  0  1  0            999 V2000
    3.6294    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    2.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    3.4254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6937    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    3.4254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0831    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955    4.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258    3.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    5.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    5.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296    6.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420    6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    2.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2081    2.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.0826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2081    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636    1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.3682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2007   -2.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -0.0608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2887    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9632    1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    2.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9632    2.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    3.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
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 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44  2  1  1  0  0  0
 21 44  1  0  0  0  0
M  END

     RDKit          3D

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    3.5190   -0.9364    0.7351 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9044    0.6956    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022200552D          

 44 47  0  0  1  0            999 V2000
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    7.2081    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636    1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.3682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2007    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -0.0608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2007   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -2.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -0.0608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8507    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -1.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    2.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9632    2.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    3.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  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  2  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  2  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  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  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 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
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44  2  1  1  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144055

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O11/c1-17(2)15-25(40-19(4)34)28(41-20(5)35)24-16-39-32(42-21(6)36)26-18(3)27(37)29(30-33(7,44-30)14-13-23(24)26)43-31(38)22-11-9-8-10-12-22/h8-12,15-16,23,25-30,32,37H,3,13-14H2,1-2,4-7H3/t23-,25-,26+,27+,28+,29+,30+,32+,33+/m1/s1

> <INCHI_KEY>
WHFYKRNZGHQAED-AYKORBDZSA-N

> <FORMULA>
C33H40O11

> <MOLECULAR_WEIGHT>
612.672

> <EXACT_MASS>
612.257062108

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.65914572650628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,6S,7S,8S,10R,11S)-11-(acetyloxy)-14-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0^{4,6}]tetradec-13-en-7-yl benzoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.4175053323333326

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.502227803026514

> <JCHEM_PKA_STRONGEST_BASIC>
-3.453925558956202

> <JCHEM_POLAR_SURFACE_AREA>
147.19000000000003

> <JCHEM_REFRACTIVITY>
155.69400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6S,7S,8S,10R,11S)-11-(acetyloxy)-14-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0^{4,6}]tetradec-13-en-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.775   6.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.109   5.404   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.288   6.394   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.762   7.841   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.828   6.394   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.355   7.841   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.872   8.109   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.862   6.929   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.398   9.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.408  10.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.935  12.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.452  12.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.442  11.270   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.915   9.823   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.008   5.404   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.455   4.877   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.275   3.888   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.455   2.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.505   2.554   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.058   2.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.611   2.554   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.841   1.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.611  -0.113   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.841  -1.447   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.611  -2.781   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.151  -2.781   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.841  -4.114   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.151  -0.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.921   1.220   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.461   1.220   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.606   2.251   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.231  -0.113   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.921  -1.447   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.461  -1.447   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.868  -0.821   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.231  -2.781   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.301   1.220   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.531   2.554   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.301   3.888   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.531   5.221   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.991   5.221   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.221   3.888   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.221   6.555   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.841   3.888   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    5   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   22   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39    2   21                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₁

Average Mass

612.6720 Da

Monoisotopic Mass

612.25706 Da

IUPAC Name

(1S,4S,6S,7S,8S,10R,11S)-11-(acetyloxy)-14-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0^{4,6}]tetradec-13-en-7-yl benzoate

Traditional Name

(1S,4S,6S,7S,8S,10R,11S)-11-(acetyloxy)-14-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0^{4,6}]tetradec-13-en-7-yl benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C33H40O11/c1-17(2)15-25(40-19(4)34)28(41-20(5)35)24-16-39-32(42-21(6)36)26-18(3)27(37)29(30-33(7,44-30)14-13-23(24)26)43-31(38)22-11-9-8-10-12-22/h8-12,15-16,23,25-30,32,37H,3,13-14H2,1-2,4-7H3/t23-,25-,26+,27+,28+,29+,30+,32+,33+/m1/s1

InChI Key

WHFYKRNZGHQAED-AYKORBDZSA-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

Not Available

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
Aromatic monoterpenoid
Benzoate ester
Monoterpenoid
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Acetal
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.96	ALOGPS
logP	3.42	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	155.69 m³·mol⁻¹	ChemAxon
Polarizability	63.66 Å³	ChemAxon
Number of Rings	4	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

9694858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11520070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate (NP0144055)

MOL for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)

3D MOL for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)

3D SDF for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)

3D-SDF for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)

PDB for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)

3D PDB for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)

SMILES for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)

INCHI for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)

Structure for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)

3D Structure for NP0144055 ((1s,4s,6s,7s,8s,10r,11s)-11-(acetyloxy)-14-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-13-en-7-yl benzoate)