NP-MRD: Showing NP-Card for 4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate (NP0351398)

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Record Information

Version

2.0

Created at

2025-08-01 04:50:16 UTC

Updated at

2026-01-25 08:37:18 UTC

NP-MRD ID

NP0351398

Natural Product DOI

https://doi.org/10.57994/4439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate

Description

Based on a literature review very few articles have been published on 4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02042322012D          

 41 43  0  0  1  0            999 V2000
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -3.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5239   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7869   -3.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -3.7601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6957   -4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -3.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8866   -2.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -3.0740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2456   -2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976   -3.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -2.6324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7793   -2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -2.8040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5276   -2.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9544   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  2 10  1  6  0  0  0
 11  2  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  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
 32 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 17  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  0  0  0  0
 40 15  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END


  Mrv2104 02042322012D          

 41 43  0  0  1  0            999 V2000
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -3.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5239   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7869   -3.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -3.7601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6957   -4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -3.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8866   -2.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -3.0740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2456   -2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976   -3.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -2.6324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7793   -2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -2.8040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5276   -2.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9544   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  2 10  1  6  0  0  0
 11  2  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  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
 32 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 17  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  0  0  0  0
 40 15  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0351398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](C)(CC(=O)CC(C)C)[C@]1([H])CC[C@]2(C)C3=CC[C@@]([H])([C@](C)(O)C(O)=O)[C@](C)(CCC(=O)OC)[C@@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O6/c1-19(2)17-21(32)18-20(3)22-11-15-30(6)24-9-10-25(31(7,36)27(34)35)28(4,14-13-26(33)37-8)23(24)12-16-29(22,30)5/h9,19-20,22-23,25,36H,10-18H2,1-8H3,(H,34,35)/t20-,22-,23-,25+,28+,29-,30+,31-/m0/s1

> <INCHI_KEY>
CGDRTNHLCCQMGR-MCAHNLTBSA-N

> <FORMULA>
C31H50O6

> <MOLECULAR_WEIGHT>
518.735

> <EXACT_MASS>
518.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.848453449964225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S,3aS,5aR,6R,7R,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-3-[(2S)-6-methyl-4-oxoheptan-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-cyclopenta[a]naphthalen-7-yl]-2-hydroxypropanoic acid

> <JCHEM_LOGP>
5.673795741333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.878146100656242

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099468171586287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.955049530236629

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
144.6951

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,3aS,5aR,6R,7R,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-3-[(2S)-6-methyl-4-oxoheptan-2-yl]-1H,2H,3H,4H,5H,5aH,7H,8H-cyclopenta[a]naphthalen-7-yl]-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-FEB-23         0                                  
HETATM    1  C   UNK     0       3.378  -4.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.378  -5.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.711  -6.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.045  -5.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.379  -6.501   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.712  -5.731   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.046  -6.501   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.712  -4.191   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.045  -4.191   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       4.711  -4.961   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       2.044  -6.501   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       3.336  -7.340   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       1.883  -8.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.377  -8.353   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.393  -7.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.299  -8.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.900  -6.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.930  -7.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.437  -7.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.912  -6.058   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -5.388  -4.594   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      -6.419  -5.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.925  -5.418   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.956  -6.562   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.401  -3.953   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.739  -7.244   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.099  -4.232   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.882  -4.914   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.188  -4.098   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.305  -3.486   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.780  -3.272   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.203  -1.844   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.151  -0.630   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.676  -0.845   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.322  -1.629   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.376  -5.234   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -2.851  -3.769   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      -1.345  -4.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.161  -4.410   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.637  -5.874   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.782  -4.844   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    2                                                            
CONECT   11    2   12   13   40                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   40                                             
CONECT   16   15                                                            
CONECT   17   15   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20   23   26   27                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   22                                                            
CONECT   28   20   29   30   36                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   28   17   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   15   11   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Value	Source
4S-Hydroxy-3,4-secotirucalla-23-one-7-ene -29-Oate-3-Oate	Generator
4S-Hydroxy-3,4-secotirucalla-23-one-7-ene -29-Oic acid-3-Oic acid	Generator

Chemical Formula

C₃₁H₅₀O₆

Average Mass

518.7350 Da

Monoisotopic Mass

518.36074 Da

IUPAC Name

(2S)-2-[(3S,3aS,5aR,6R,7R,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-3-[(2S)-6-methyl-4-oxoheptan-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-cyclopenta[a]naphthalen-7-yl]-2-hydroxypropanoic acid

Traditional Name

(2S)-2-[(3S,3aS,5aR,6R,7R,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-3-[(2S)-6-methyl-4-oxoheptan-2-yl]-1H,2H,3H,4H,5H,5aH,7H,8H-cyclopenta[a]naphthalen-7-yl]-2-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC(=O)CC(C)C)[C@]1([H])CC[C@]2(C)C3=CC[C@@]([H])([C@](C)(O)C(O)=O)[C@](C)(CCC(=O)OC)[C@@]3([H])CC[C@@]12C

InChI Identifier

InChI=1S/C31H50O6/c1-19(2)17-21(32)18-20(3)22-11-15-30(6)24-9-10-25(31(7,36)27(34)35)28(4,14-13-26(33)37-8)23(24)12-16-29(22,30)5/h9,19-20,22-23,25,36H,10-18H2,1-8H3,(H,34,35)/t20-,22-,23-,25+,28+,29-,30+,31-/m0/s1

InChI Key

CGDRTNHLCCQMGR-MCAHNLTBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Shandong Analysis and Test Center	yan	2025-08-01	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Shandong Analysis and Test Center	yan	2025-08-01	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Shandong Analysis and Test Center	yan	2025-08-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Shandong Analysis and Test Center	yan	2025-08-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Shandong Analysis and Test Center	yan	2025-08-01	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	5.67	ChemAxon
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.7 m³·mol⁻¹	ChemAxon
Polarizability	59.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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 4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate (NP0351398)

MOL for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)

3D MOL for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)

3D SDF for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)

3D-SDF for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)

PDB for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)

3D PDB for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)

SMILES for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)

INCHI for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)

Structure for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)

3D Structure for NP0351398 (4S-hydroxy-3,4-secotirucalla-23-one-7-ene -29-oic acid-3-oate)