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Showing NP-Card for 3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid (NP0351215)

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Record Information
Version2.0
Created at2025-06-28 17:14:48 UTC
Updated at2026-03-29 03:35:05 UTC
NP-MRD IDNP0351215
Natural Product DOIhttps://doi.org/10.57994/4205
Secondary Accession NumbersNone
Natural Product Identification
Common Name3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid
Description Based on a literature review very few articles have been published on 3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0351215 (3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid)


  Mrv2104 01022310252D          

 34 38  0  0  1  0            999 V2000
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  6  0  0  0
  3 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 21  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 18  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
Download

3D MOL for NP0351215 (3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid)

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3D SDF for NP0351215 (3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid)

  Mrv2104 01022310252D          

 34 38  0  0  1  0            999 V2000
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  6  0  0  0
  3 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 21  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 18  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-19(7-6-8-20(2)25(33)34)21-11-13-28(5)23-10-9-22-26(3,18-31)24(32)12-14-29(22)17-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22?,23?,24+,26+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
COSOIKGQYURGEJ-VDTJQYLJSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.16120038328504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-6-[(1S,3R,6S,7R,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
5.458583821666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.4859135279448

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.580254577637865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854546901890274

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.52509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(1S,3R,6S,7R,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0351215 (3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid)
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PDB for NP0351215 (3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid)
HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.898   3.061   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      18.263   5.703   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.816  -0.682   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   34                                             
CONECT    3    2    4   17   18                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18    3   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   21   31   32                                             
CONECT   31   30   32                                                       
CONECT   32   30   18   31   33                                             
CONECT   33   32   34                                                       
CONECT   34   33    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

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3D PDB for NP0351215 (3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid)
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SMILES for NP0351215 (3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid)
C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO
Download
INCHI for NP0351215 (3β,29-dihydroxy-cycloart-24-ene-26-carboxylic acid)
InChI=1S/C30H48O4/c1-19(7-6-8-20(2)25(33)34)21-11-13-28(5)23-10-9-22-26(3,18-31)24(32)12-14-29(22)17-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22?,23?,24+,26+,27-,28+,29-,30+/m1/s1
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View in JSmol
Synonyms
ValueSource
3Β,29-dihydroxy-cycloart-24-ene-26-carboxylateGenerator
Chemical FormulaC30H48O4
Average Mass472.7100 Da
Monoisotopic Mass472.35526 Da
IUPAC Name(2E,6R)-6-[(1S,3R,6S,7R,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylhept-2-enoic acid
Traditional Name(2E,6R)-6-[(1S,3R,6S,7R,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylhept-2-enoic acid
CAS Registry NumberNot Available
SMILES
C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO
InChI Identifier
InChI=1S/C30H48O4/c1-19(7-6-8-20(2)25(33)34)21-11-13-28(5)23-10-9-22-26(3,18-31)24(32)12-14-29(22)17-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22?,23?,24+,26+,27-,28+,29-,30+/m1/s1
InChI KeyCOSOIKGQYURGEJ-VDTJQYLJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.46ChemAxon
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity135.53 m³·mol⁻¹ChemAxon
Polarizability57.16 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References