NP-MRD: Showing NP-Card for Taladuxin I (NP0333663)

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Record Information

Version

2.0

Created at

2024-07-31 22:25:33 UTC

Updated at

2025-12-20 04:41:06 UTC

NP-MRD ID

NP0333663

Natural Product DOI

https://doi.org/10.57994/3142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taladuxin I

Description

Taladuxin I belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on Taladuxin I.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04152300592D          

 48 54  0  0  1  0            999 V2000
    7.7113    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3500    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254   -2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    2.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3391    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    2.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5100    3.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    2.0721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3362    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    3.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    4.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955    3.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    1.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6840    1.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    1.3540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1474    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -0.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    3.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  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  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  2  0  0  0  0
 36 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END


  Mrv2104 04152300592D          

 48 54  0  0  1  0            999 V2000
    7.7113    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3500    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254   -2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    2.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3391    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    2.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5100    3.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    2.0721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3362    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    3.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    4.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955    3.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    1.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6840    1.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    1.3540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1474    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -0.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    3.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  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  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  2  0  0  0  0
 36 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](OC(C)=O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)[C@@]1([H])C(O)=C3[C@@H](CC(=O)OCC)OC(=O)C4=C3C(=C(C)C=C4O)[C@@]21OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H30O13/c1-6-43-17(37)9-16-21-22-19(31(41)46-16)14(35)8-12(3)23(22)33(42-5)25-26(38)18-11(2)7-15(36)20-24(18)32(10-44-30(20)40,28(33)27(21)39)29(25)45-13(4)34/h7-8,16,25,28-29,35-36,39H,6,9-10H2,1-5H3/t16-,25+,28-,29?,32+,33-/m1/s1

> <INCHI_KEY>
GPVCWODUCJWQAH-KEQQJGKSSA-N

> <FORMULA>
C33H30O13

> <MOLECULAR_WEIGHT>
634.59

> <EXACT_MASS>
634.168641026

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.63579440467562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-[(1R,2S,5R,13S,14S,24S)-24-(acetyloxy)-3,9,19-trihydroxy-13-methoxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-3,8(26),9,11,16(25),17,19-heptaen-5-yl]acetate

> <JCHEM_LOGP>
3.103616973333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.162972407372314

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.95986232487211

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185392390290637

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
157.5548

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[(1R,2S,5R,13S,14S,24S)-24-(acetyloxy)-3,9,19-trihydroxy-13-methoxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-3,8(26),9,11,16(25),17,19-heptaen-5-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-23         0                                  
HETATM    1  O   UNK     0      14.394   3.956   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.816   3.650   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.569   2.130   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.129   1.584   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.853   0.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.574  -1.367   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.310  -2.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.487  -4.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.347  -5.635   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.115  -1.009   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.623   4.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.183   4.078   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.990   5.052   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.551   4.506   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.100   6.011   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.268   7.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.068   5.208   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       6.552   6.670   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       5.813   3.868   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.361   4.447   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.288   5.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.700   5.972   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.785   7.575   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.237   6.572   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.053   8.221   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.677   7.118   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.870   6.144   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.245   6.967   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.936   2.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.497   2.012   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.901   0.473   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.304   2.986   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       8.743   3.532   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       5.652   2.527   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.008   2.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.991   1.618   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.548   0.151   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.063  -0.178   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.083   0.991   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.700  -1.197   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.448   1.933   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.076   1.069   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.890   3.387   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.882   4.571   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.703   6.074   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.413   4.312   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.465   5.527   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.996   7.151   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6                                                            
CONECT   11    2   12   27                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15   17   32                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19   47                                             
CONECT   18   17                                                            
CONECT   19   17   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   13   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   11   28                                                  
CONECT   28   27                                                            
CONECT   29   12    4   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   14   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   19   35   39                                             
CONECT   35   34   36   46                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   35   44   47                                                  
CONECT   47   46   17   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₀O₁₃

Average Mass

634.5900 Da

Monoisotopic Mass

634.16864 Da

IUPAC Name

ethyl 2-[(1R,2S,5R,13S,14S,24S)-24-(acetyloxy)-3,9,19-trihydroxy-13-methoxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-3,8(26),9,11,16(25),17,19-heptaen-5-yl]acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](OC(C)=O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)[C@@]1([H])C(O)=C3[C@@H](CC(=O)OCC)OC(=O)C4=C3C(=C(C)C=C4O)[C@@]21OC

InChI Identifier

InChI=1S/C33H30O13/c1-6-43-17(37)9-16-21-22-19(31(41)46-16)14(35)8-12(3)23(22)33(42-5)25-26(38)18-11(2)7-15(36)20-24(18)32(10-44-30(20)40,28(33)27(21)39)29(25)45-13(4)34/h7-8,16,25,28-29,35-36,39H,6,9-10H2,1-5H3/t16-,25+,28-,29?,32+,33-/m1/s1

InChI Key

GPVCWODUCJWQAH-KEQQJGKSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CD₃OD, simulated)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Talaromyces sp. TJ403-AL05		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diterpenoid
Diterpene lactone
Tetracarboxylic acid or derivatives
Fatty alcohol ester
2-naphthol
2-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Delta_valerolactone
Fatty acid ester
Dihydropyranone
Delta valerolactone
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Oxane
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.1	ChemAxon
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	157.55 m³·mol⁻¹	ChemAxon
Polarizability	60.64 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 Taladuxin I (NP0333663)

MOL for NP0333663 (Taladuxin I)

3D MOL for NP0333663 (Taladuxin I)

3D SDF for NP0333663 (Taladuxin I)

3D-SDF for NP0333663 (Taladuxin I)

PDB for NP0333663 (Taladuxin I)

3D PDB for NP0333663 (Taladuxin I)

SMILES for NP0333663 (Taladuxin I)

INCHI for NP0333663 (Taladuxin I)

Structure for NP0333663 (Taladuxin I)

3D Structure for NP0333663 (Taladuxin I)