NP-MRD: Showing NP-Card for 4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate (NP0351399)

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Record Information

Version

2.0

Created at

2025-08-01 04:54:13 UTC

Updated at

2026-01-25 08:37:24 UTC

NP-MRD ID

NP0351399

Natural Product DOI

https://doi.org/10.57994/4440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate

Description

Based on a literature review very few articles have been published on 4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02042322042D          

 41 43  0  0  1  0            999 V2000
   -0.3805   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3340   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -3.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -2.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4031   -2.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -2.3800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8487   -2.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2356   -3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -3.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0146   -2.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -3.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9605   -4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -4.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216   -2.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6286   -3.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4570   -3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -4.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -1.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -2.2815    0.0000 H   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  1  0  0  0
 11  2  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 19  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 24 30  1  6  0  0  0
 21 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  1  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 41  1  1  0  0  0
M  END


  Mrv2104 02042322042D          

 41 43  0  0  1  0            999 V2000
   -0.3805   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3340   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -3.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -2.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4031   -2.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -2.3800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8487   -2.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2356   -3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -3.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0146   -2.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -3.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9605   -4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -4.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216   -2.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6286   -3.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4570   -3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -4.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -1.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -2.2815    0.0000 H   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  1  0  0  0
 11  2  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 19  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 24 30  1  6  0  0  0
 21 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  1  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351399

> <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)(CO)C(O)=O)[C@](C)(CC(=O)OC)[C@@]3([H])CC[C@@]12C

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

> <INCHI_KEY>
HHULTHMSPBBSEG-VCUGDCQYSA-N

> <FORMULA>
C31H50O6

> <MOLECULAR_WEIGHT>
518.735

> <EXACT_MASS>
518.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.322192013142015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3S,3aS,5aR,6R,7R,9bS)-6-(2-methoxy-2-oxoethyl)-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]-3-hydroxy-2-methylpropanoic acid

> <JCHEM_LOGP>
5.407802804666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.138586339111026

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.471889740507376

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853545982506227

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
144.81580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3S,3aS,5aR,6R,7R,9bS)-6-(2-methoxy-2-oxoethyl)-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]-3-hydroxy-2-methylpropanoic 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      -0.710  -7.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.710  -5.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.623  -4.961   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.957  -5.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.291  -4.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.624  -5.731   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.958  -4.961   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.624  -7.271   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.957  -7.271   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       0.623  -6.501   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      -2.044  -4.961   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -0.752  -4.122   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -2.205  -3.429   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.711  -3.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.481  -4.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.451  -5.587   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.306  -6.618   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.927  -7.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.433  -7.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.386  -3.197   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.988  -4.763   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.464  -6.228   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -7.494  -5.083   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -7.970  -6.548   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.393  -7.976   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.341  -9.189   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.764 -10.617   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.712 -11.831   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.866  -8.975   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -9.276  -7.364   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.018  -3.618   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.524  -3.939   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.000  -5.403   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.507  -5.723   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.186  -7.230   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.331  -8.260   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.013  -6.044   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.827  -4.217   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.291  -3.741   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.682  -3.187   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0     -10.031  -4.259   0.000  0.00  0.00           H+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   16                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   21                                             
CONECT   16   15   11   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   22                                                       
CONECT   20   15                                                            
CONECT   21   15   22   31                                                  
CONECT   22   21   19   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   30   33                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   24                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   24   34   41                                             
CONECT   34   33   35   37   38                                             
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Value	Source
4R-28-Hydroxy-2,3-secotirucalla-23-one-7-ene-3-Oate-2-Oate	Generator
4R-28-Hydroxy-2,3-secotirucalla-23-one-7-ene-3-Oic acid-2-Oic acid	Generator

Chemical Formula

C₃₁H₅₀O₆

Average Mass

518.7350 Da

Monoisotopic Mass

518.36074 Da

IUPAC Name

(2R)-2-[(3S,3aS,5aR,6R,7R,9bS)-6-(2-methoxy-2-oxoethyl)-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]-3-hydroxy-2-methylpropanoic acid

Traditional Name

(2R)-2-[(3S,3aS,5aR,6R,7R,9bS)-6-(2-methoxy-2-oxoethyl)-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]-3-hydroxy-2-methylpropanoic 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)(CO)C(O)=O)[C@](C)(CC(=O)OC)[C@@]3([H])CC[C@@]12C

InChI Identifier

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

InChI Key

HHULTHMSPBBSEG-VCUGDCQYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	yanhuijiao01@163.com	Shandong Analysis and Test Center	yan	2025-08-01	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	yanhuijiao01@163.com	Shandong Analysis and Test Center	yan	2025-08-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	yanhuijiao01@163.com	Shandong Analysis and Test Center	yan	2025-08-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	yanhuijiao01@163.com	Shandong Analysis and Test Center	yan	2025-08-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	yanhuijiao01@163.com	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	5.41	ChemAxon
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-2.9	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	144.82 m³·mol⁻¹	ChemAxon
Polarizability	59.32 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 4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate (NP0351399)

MOL for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)

3D MOL for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)

3D SDF for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)

3D-SDF for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)

PDB for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)

3D PDB for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)

SMILES for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)

INCHI for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)

Structure for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)

3D Structure for NP0351399 (4R-28-hydroxy-2,3-secotirucalla-23-one-7-ene-3-oic acid-2-oate)