NP-MRD: Showing NP-Card for (24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate (NP0209340)

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Record Information

Version

2.0

Created at

2022-09-05 06:42:31 UTC

Updated at

2022-09-05 06:42:31 UTC

NP-MRD ID

NP0209340

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate

Description

(24Z)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]Tetratriaconta-24,26-dien-28-yl benzoate belongs to the class of organic compounds known as macrolides and analogues. (24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate is found in Trigonostemon reidioides. These are organic compounds containing a lactone ring of at least twelve members (24Z)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]Tetratriaconta-24,26-dien-28-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507552D          

 59 68  0  0  0  0            999 V2000
    3.2276    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -1.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -2.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -4.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -4.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -2.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -4.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294   -4.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -3.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801   -2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798   -0.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9933    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1068    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6238    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103   -0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -5.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -4.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -4.1612    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  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  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 46 36  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
  5 53  1  0  0  0  0
 17 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
M  END

     RDKit          3D

113122  0  0  0  0  0  0  0  0999 V2000
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   -0.1197   -2.5080    2.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3319   -1.5588    2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -0.6785    1.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5519   -1.7093   -0.0120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2214   -1.1792   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -2.6296   -0.4088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1331   -3.3965   -1.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -2.1182   -0.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7029   -3.2150   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -4.1417   -0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -1.4847    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -0.8137   -1.0155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2895    0.3152   -0.8517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9416    1.6015   -1.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1090    1.6136   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    1.5714    0.8463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1499    1.6346    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522    0.5376    1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941    0.6573    2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6657    1.8756    2.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9588    3.0007    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    2.8787    1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2951    0.7181   -1.4986 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2984    2.2213   -3.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.7173   -1.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8723   -0.5955   -0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539   -1.0108    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -1.5341    1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276   -0.8909    1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712   -0.3245    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5031   -2.7767   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241507552D          

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M  END
> <DATABASE_ID>
NP0209340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2C3(O)C1OC(=O)\C=C/C=CC(OC(=O)C1=CC=CC=C1)C1CCC(CC1)CC(C)(O)C1(O)C4OC5(OC1C(C1OC1(CO)C3O)C2(O5)C4C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H,18-24H2,1-3H3/b16-10?,17-11-

> <INCHI_KEY>
VAEBJJRRTFBWLJ-NPWAICRYSA-N

> <FORMULA>
C46H54O13

> <MOLECULAR_WEIGHT>
814.925

> <EXACT_MASS>
814.356441799

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
84.9598930875108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(24E)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.932433791666668

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427930803419866

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746573349053454

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149410770404497

> <JCHEM_POLAR_SURFACE_AREA>
193.96999999999997

> <JCHEM_REFRACTIVITY>
210.44029999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(24E)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.025   0.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.861  -0.569   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.038  -2.097   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.639  -2.829   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.609  -1.584   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.009  -3.003   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.064  -1.708   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.287  -0.378   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.202  -2.984   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.036  -2.069   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.448  -2.684   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.765  -4.183   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.756  -4.421   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.400  -5.059   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.432  -6.618   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.728  -8.185   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.133  -7.263   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.002  -8.161   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.046  -6.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.989  -4.706   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.129  -3.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.340  -4.492   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.603  -5.582   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.070  -7.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.875  -8.964   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.728  -7.083   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.401  -8.588   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.965  -8.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.164  -6.282   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.410  -5.226   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.006  -5.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.826  -3.911   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.116  -2.497   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.553  -2.494   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.736  -3.805   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.320  -0.899   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.842  -0.663   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.399   0.773   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.434   1.973   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.921   1.009   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.477   2.444   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.999   2.680   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.964   1.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.408   0.044   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.886  -0.191   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.645   0.555   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.528   1.709   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.106   2.450   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.527   2.707   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.956   2.410   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.315   3.811   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.699   1.412   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.355  -0.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.969  -8.271   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.261  -9.783   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.097 -10.792   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.358 -10.288   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.650  -8.776   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.486  -7.768   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6    7   53                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12   13                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23   54                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    4   14   23                                             
CONECT   23   22   17                                                       
CONECT   24   19   15   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   36   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52    2    5                                                  
CONECT   54   17   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  136    0
END

View in JSmol

Synonyms

Value	Source
(24Z)-3,4,16,17-Tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1,.0,.0,.0,.0,.0,]tetratriaconta-24,26-dien-28-yl benzoic acid	Generator
(24Z)-3,4,16,17-Tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoic acid	Generator

Chemical Formula

C₄₆H₅₄O₁₃

Average Mass

814.9250 Da

Monoisotopic Mass

814.35644 Da

IUPAC Name

(24E)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC2C3(O)C1OC(=O)\C=C/C=CC(OC(=O)C1=CC=CC=C1)C1CCC(CC1)CC(C)(O)C1(O)C4OC5(OC1C(C1OC1(CO)C3O)C2(O5)C4C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H,18-24H2,1-3H3/b16-10?,17-11-

InChI Key

VAEBJJRRTFBWLJ-NPWAICRYSA-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
Trigonostemon reidioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Ortho ester
Carboxylic acid orthoester
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Meta-dioxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	3.54	ALOGPS
logP	4.93	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	210.44 m³·mol⁻¹	ChemAxon
Polarizability	84.96 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate (NP0209340)

MOL for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)

3D MOL for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)

3D SDF for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)

3D-SDF for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)

PDB for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)

3D PDB for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)

SMILES for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)

INCHI for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)

Structure for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)

3D Structure for NP0209340 ((24e)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.1⁵,⁹.0⁴,¹¹.0⁷,¹².0⁷,¹⁸.0¹³,¹⁵.0¹⁷,²¹]tetratriaconta-24,26-dien-28-yl benzoate)