NP-MRD: Showing NP-Card for Daphretusin D (NP0351032)

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Record Information

Version

2.0

Created at

2025-05-17 03:48:18 UTC

Updated at

2025-07-31 01:09:34 UTC

NP-MRD ID

NP0351032

Natural Product DOI

https://doi.org/10.57994/4019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daphretusin D

Description

Based on a literature review very few articles have been published on Daphretusin D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02272306132D          

 46 52  0  0  1  0            999 V2000
    2.6674    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    1.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0598    0.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6223   -0.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -0.2811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8390    0.3242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1085   -0.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -1.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5305   -1.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -1.5425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5886   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -2.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -1.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6222   -1.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -0.4948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8705   -1.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    0.2052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4380   -0.4919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    1.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0724    2.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    4.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    5.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    6.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    6.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    0.9651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0662    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  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
  8 15  1  0  0  0  0
  5 16  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 24 25  1  6  0  0  0
 26 24  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 42  2  0  0  0  0
 33 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 15  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END


  Mrv2104 02272306132D          

 46 52  0  0  1  0            999 V2000
    2.6674    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    1.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0598    0.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6223   -0.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -0.2811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8390    0.3242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1085   -0.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -1.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5305   -1.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -1.5425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5886   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -2.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -1.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6222   -1.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -0.4948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8705   -1.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    0.2052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4380   -0.4919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    1.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0724    2.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    4.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    5.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    6.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    6.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    0.9651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0662    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  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
  8 15  1  0  0  0  0
  5 16  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 24 25  1  6  0  0  0
 26 24  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 42  2  0  0  0  0
 33 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 15  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C=C(C)C(=O)[C@@]1(O)[C@H](O)[C@@]1(CO)O[C@H]1[C@@]1([H])[C@H]3OC4(O[C@]3([C@H](OC(=O)\C=C\C=C\C=O)[C@@H](C)[C@]21O4)C(C)=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O11/c1-17(2)31-25(40-22(36)13-9-6-10-14-34)19(4)32-21-15-18(3)24(37)30(21,39)28(38)29(16-35)26(41-29)23(32)27(31)42-33(43-31,44-32)20-11-7-5-8-12-20/h5-15,19,21,23,25-28,35,38-39H,1,16H2,2-4H3/b10-6+,13-9+/t19-,21-,23+,25-,26+,27-,28-,29+,30-,31+,32+,33?/m1/s1

> <INCHI_KEY>
QXXIEUWIGXWFDF-LWQVOVFLSA-N

> <FORMULA>
C33H34O11

> <MOLECULAR_WEIGHT>
606.624

> <EXACT_MASS>
606.210111915

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.919090677313136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E,4E)-6-oxohexa-2,4-dienoate

> <JCHEM_LOGP>
2.5275539040000012

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.32788818995616

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.64635001670891

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1497130859472198

> <JCHEM_POLAR_SURFACE_AREA>
161.35000000000002

> <JCHEM_REFRACTIVITY>
154.32860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E,4E)-6-oxohexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-23         0                                  
HETATM    1  C   UNK     0       4.979   3.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.738   2.229   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.845   0.561   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.028  -1.203   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.752  -0.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.566   0.605   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.203  -0.497   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.201  -1.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.490  -2.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.317  -3.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.605  -5.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.933  -5.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.760  -3.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.049  -2.439   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.158   0.549   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       2.736   1.015   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.920  -2.056   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.857  -3.594   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.221  -2.879   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.832  -4.293   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.913  -5.529   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.676  -2.376   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.762  -3.468   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.190  -0.924   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.225  -2.064   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.375   0.383   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       4.551  -0.918   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       6.366   1.562   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.793   0.984   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.100   1.799   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.684  -0.552   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.863  -1.543   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.228   2.812   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.002   4.335   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.208   5.293   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.982   6.816   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.188   7.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.961   9.297   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.167  10.255   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.941  11.778   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.509  12.344   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.640   4.727   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.935   1.801   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.124   2.920   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.621   2.561   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.315   4.396   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4    5   26                                             
CONECT    4    3    8                                                       
CONECT    5    3    6   16   17                                             
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4    9   15                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   43                                                       
CONECT   16    5                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   17   18   20   22                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   31                                             
CONECT   25   24                                                            
CONECT   26   24    3   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33    2   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   35                                                            
CONECT   43   33    6   15   44                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₄O₁₁

Average Mass

606.6240 Da

Monoisotopic Mass

606.21011 Da

IUPAC Name

(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E,4E)-6-oxohexa-2,4-dienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C=C(C)C(=O)[C@@]1(O)[C@H](O)[C@@]1(CO)O[C@H]1[C@@]1([H])[C@H]3OC4(O[C@]3([C@H](OC(=O)\C=C\C=C\C=O)[C@@H](C)[C@]21O4)C(C)=C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H34O11/c1-17(2)31-25(40-22(36)13-9-6-10-14-34)19(4)32-21-15-18(3)24(37)30(21,39)28(38)29(16-35)26(41-29)23(32)27(31)42-33(43-31,44-32)20-11-7-5-8-12-20/h5-15,19,21,23,25-28,35,38-39H,1,16H2,2-4H3/b10-6+,13-9+/t19-,21-,23+,25-,26+,27-,28-,29+,30-,31+,32+,33?/m1/s1

InChI Key

QXXIEUWIGXWFDF-LWQVOVFLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	xqsong@baridd.ac.cn	Shandong Laboratory of Advanced Drug Innovation	Song XiuQing	2025-05-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CDCl₃, simulated)	xqsong@baridd.ac.cn	Shandong Laboratory of Advanced Drug Innovation	Song XiuQing	2025-05-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Daphne Daphne retusa Hemsl		Not Available

Chemical Taxonomy

Classification

Not classified

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	2.53	ChemAxon
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	161.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.33 m³·mol⁻¹	ChemAxon
Polarizability	61.92 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Daphretusin D (NP0351032)

MOL for NP0351032 (Daphretusin D)

3D MOL for NP0351032 (Daphretusin D)

3D SDF for NP0351032 (Daphretusin D)

3D-SDF for NP0351032 (Daphretusin D)

PDB for NP0351032 (Daphretusin D)

3D PDB for NP0351032 (Daphretusin D)

SMILES for NP0351032 (Daphretusin D)

INCHI for NP0351032 (Daphretusin D)

Structure for NP0351032 (Daphretusin D)

3D Structure for NP0351032 (Daphretusin D)