NP-MRD: Showing NP-Card for (1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate (NP0320536)

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Record Information

Version

2.0

Created at

2022-09-11 22:14:31 UTC

Updated at

2022-09-11 22:14:31 UTC

NP-MRD ID

NP0320536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate

Description

(1S,2S,3S,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]Octadec-12-en-2-yl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. (1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate is found in Taxus canadensis and Taxus sumatrana. Based on a literature review very few articles have been published on (1S,2S,3S,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]Octadec-12-en-2-yl benzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122200142D          

 39 44  0  0  1  0            999 V2000
    3.6006    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1396    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0584   -1.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1219   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3507    1.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6513    2.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    5.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.7984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2840    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.7129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9529    1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.3574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1117   -1.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14  5  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 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
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END


  Mrv1652309122200142D          

 39 44  0  0  1  0            999 V2000
    3.6006    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1396    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0584   -1.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1219   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3507    1.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6513    2.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    5.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.7984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2840    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.7129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9529    1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.3574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1117   -1.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14  5  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 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
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]23C[C@H](O)C(C)=C2[C@@]1(O)C(=O)OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,26+,27-,28-,29+/m0/s1

> <INCHI_KEY>
CIHPBJOPSVVYIO-NFJGBQASSA-N

> <FORMULA>
C29H34O10

> <MOLECULAR_WEIGHT>
542.581

> <EXACT_MASS>
542.215197295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.37494807389724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

> <JCHEM_LOGP>
0.5961537556666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.272978591378727

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.391603362609786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9950061438714934

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
133.91

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       6.721   6.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.605   4.798   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.139   4.932   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.826   3.126   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.510   1.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.727   2.508   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.671   1.291   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.454   0.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.872  -1.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.346  -1.288   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.709  -2.900   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.403  -0.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.961  -1.718   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.902   1.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.388   2.775   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.949   4.840   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.461   6.400   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.958   6.736   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.504   7.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.044   9.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.086  10.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.589   9.800   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.049   8.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.006   7.197   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.962   3.357   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.263   4.181   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.449   3.197   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.379   3.730   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.880   1.766   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.940   0.712   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.343   1.865   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.983  -0.667   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.075  -2.043   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.557  -0.085   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.181  -0.918   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.960   1.335   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.542   2.760   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.015   3.341   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.763   4.241   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8   14                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    5    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15   26   31   37                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25   32                                                  
CONECT   32   31   12   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   25   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,4S,7R,9S,10S,11S,14S)-4-(Acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0,.0,.0,]octadec-12-en-2-yl benzoic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₀

Average Mass

542.5810 Da

Monoisotopic Mass

542.21520 Da

IUPAC Name

(1S,2S,3S,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

Traditional Name

(1S,2S,3S,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]23C[C@H](O)C(C)=C2[C@@]1(O)C(=O)OC3(C)C

InChI Identifier

InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,26+,27-,28-,29+/m0/s1

InChI Key

CIHPBJOPSVVYIO-NFJGBQASSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus canadensis	LOTUS Database	35616633
Taxus sumatrana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Delta valerolactone
Delta_valerolactone
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Oxetane
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
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	0.6	ChemAxon
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.91 m³·mol⁻¹	ChemAxon
Polarizability	53.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162926317

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate (NP0320536)

MOL for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D MOL for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D SDF for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D-SDF for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

PDB for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D PDB for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

SMILES for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

INCHI for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

Structure for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D Structure for NP0320536 ((1s,2s,3s,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)