NP-MRD: Showing NP-Card for [13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid (NP0159813)

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Record Information

Version

2.0

Created at

2022-09-02 17:37:53 UTC

Updated at

2022-09-02 17:37:53 UTC

NP-MRD ID

NP0159813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid

Description

2-[13,14,15,18,19,20,35,36-Octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]Octatriaconta-1(37),11,13,15,17,19,21,35-octaen-29-ylidene]acetic acid belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. [13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid is found in Euphorbia thymifolia. 2-[13,14,15,18,19,20,35,36-Octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]Octatriaconta-1(37),11,13,15,17,19,21,35-octaen-29-ylidene]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511102D          

 67 74  0  0  0  0            999 V2000
    7.2289    1.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    2.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    4.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    4.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577    5.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    5.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    6.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    7.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    8.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972    7.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711    8.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560    9.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    7.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0299    8.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    7.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    6.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342    6.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753    5.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2274    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7589    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6130    2.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660    1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    1.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    1.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967    2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1096    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858    1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698    2.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707    3.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331    4.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127    3.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    3.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    4.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3085    3.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807    1.9668    0.0000 O   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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 62 63  1  0  0  0  0
 22 63  1  0  0  0  0
 63 64  1  0  0  0  0
 37 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
  5 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END

     RDKit          3D

 97104  0  0  0  0  0  0  0  0999 V2000
   -3.0828   -4.1717   -2.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -3.9141   -2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9663   -3.2717    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241511102D          

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M  END
> <DATABASE_ID>
NP0159813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C=C1C2CC(=O)OC3C2C(=CC(O)=C3O)C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O26/c42-15-1-9(2-16(43)26(15)50)36(56)67-41-35-34-32(64-38(58)11(6-21(47)48)10-7-22(49)63-33-23(10)12(39(59)66-35)3-19(46)29(33)53)20(62-41)8-61-37(57)13-4-17(44)27(51)30(54)24(13)25-14(40(60)65-34)5-18(45)28(52)31(25)55/h1-6,10,20,23,32-35,41-46,50-55H,7-8H2,(H,47,48)

> <INCHI_KEY>
FJUACUZCGHWCFC-UHFFFAOYSA-N

> <FORMULA>
C41H30O26

> <MOLECULAR_WEIGHT>
938.665

> <EXACT_MASS>
938.102531086

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
81.70875741558264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17,19,21,35-octaen-29-ylidene]acetic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.5841101149999994

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.96228455605035

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8802874998632295

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173381959945073

> <JCHEM_POLAR_SURFACE_AREA>
426.86

> <JCHEM_REFRACTIVITY>
210.80510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17,19,21,35-octaen-29-ylidene]acetic acid

> <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  O   UNK     0      13.494   3.026   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.954   3.040   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.173   1.713   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.140   4.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.061   6.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.193   4.744   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.854   3.116   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.925   1.888   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.910   0.265   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.397   2.079   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.798   3.498   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.727   4.726   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.129   6.145   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.601   6.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.671   5.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.270   3.689   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.106   2.591   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.034   5.247   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.086   7.531   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.079   8.715   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.956   9.066   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.374   9.664   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.108  11.019   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.281  12.412   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.801  13.890   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.799  15.059   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.315  14.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.826  15.626   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.340  15.910   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.851  17.362   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.342  14.741   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.856  15.024   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.831  13.288   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.833  12.119   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.317  13.004   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.647  11.060   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.453   9.748   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.993   9.790   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.172   8.292   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.439   6.938   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.610   7.369   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.685   6.438   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.224   6.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.217   4.541   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.811   4.031   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.483   3.187   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.750   2.088   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.758   3.771   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.038   2.170   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.952   5.084   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.807   4.478   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.138   4.457   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.027   2.792   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.871   5.811   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      17.490   5.443   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.065   7.124   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      16.115   8.728   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      13.464   7.291   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.668   6.145   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.253   5.686   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.311   4.007   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.447   6.998   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      11.180   8.352   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.720   8.394   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.642   6.800   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      12.713   5.572   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      13.031   3.671   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   66                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   63                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27                                                       
CONECT   36   23   37                                                       
CONECT   37   36   38   64                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50   52   59                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   51   60                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   22   64                                                  
CONECT   64   63   37   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65    5   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
2-[13,14,15,18,19,20,35,36-Octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0,.0,.0,.0,.0,]octatriaconta-1(37),11,13,15,17,19,21,35-octaen-29-ylidene]acetate	Generator
2-[13,14,15,18,19,20,35,36-Octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17,19,21,35-octaen-29-ylidene]acetate	Generator

Chemical Formula

C₄₁H₃₀O₂₆

Average Mass

938.6650 Da

Monoisotopic Mass

938.10253 Da

IUPAC Name

2-[13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17,19,21,35-octaen-29-ylidene]acetic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)C=C1C2CC(=O)OC3C2C(=CC(O)=C3O)C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC1=O

InChI Identifier

InChI=1S/C41H30O26/c42-15-1-9(2-16(43)26(15)50)36(56)67-41-35-34-32(64-38(58)11(6-21(47)48)10-7-22(49)63-33-23(10)12(39(59)66-35)3-19(46)29(33)53)20(62-41)8-61-37(57)13-4-17(44)27(51)30(54)24(13)25-14(40(60)65-34)5-18(45)28(52)31(25)55/h1-6,10,20,23,32-35,41-46,50-55H,7-8H2,(H,47,48)

InChI Key

FJUACUZCGHWCFC-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
Euphorbia thymifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

2-naphthol
1-hydroxy-2-unsubstituted benzenoid
Phenoxide
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic anion
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.49	ALOGPS
logP	1.58	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	426.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	210.81 m³·mol⁻¹	ChemAxon
Polarizability	81.71 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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 [13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid (NP0159813)

MOL for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)

3D MOL for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)

3D SDF for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)

3D-SDF for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)

PDB for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)

3D PDB for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)

SMILES for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)

INCHI for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)

Structure for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)

3D Structure for NP0159813 ([13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,35-octaen-29-ylidene]acetic acid)