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Showing NP-Card for 16beta-Hydroxystellatogenin (NP0335565)

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Record Information
Version2.0
Created at2024-09-11 02:11:27 UTC
Updated at2024-09-11 02:11:28 UTC
NP-MRD IDNP0335565
Secondary Accession NumbersNone
Natural Product Identification
Common Name16beta-Hydroxystellatogenin
Description16Beta-Hydroxystellatogenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 16beta-Hydroxystellatogenin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335565 (16beta-Hydroxystellatogenin)


  Mrv2104 05262304432D          

 35 40  0  0  0  0            999 V2000
    1.0183   -2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -2.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29  7  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 24  2  0  0  0  0
 34 26  1  0  0  0  0
 24 35  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
Download

3D MOL for NP0335565 (16beta-Hydroxystellatogenin)

Download
3D SDF for NP0335565 (16beta-Hydroxystellatogenin)

  Mrv2104 05262304432D          

 35 40  0  0  0  0            999 V2000
    1.0183   -2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -2.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29  7  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 24  2  0  0  0  0
 34 26  1  0  0  0  0
 24 35  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1/C30H48O5/c1-25(2)18-10-13-28(6)19(27(18,5)12-11-20(25)31)9-8-16-22-23(26(3,4)34)17-14-30(22,24(33)35-17)21(32)15-29(16,28)7/h16-23,31-32,34H,8-15H2,1-7H3

> <INCHI_KEY>
TUGGKIJIUJBTCO-UHFFFAOYNA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.47603910994131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricosan-22-one

> <JCHEM_LOGP>
3.6827221936666676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.082292148916805

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.314976179893154

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351216264814617

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
134.20109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricosan-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335565 (16beta-Hydroxystellatogenin)
Download
PDB for NP0335565 (16beta-Hydroxystellatogenin)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.901  -5.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.077  -5.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.427   5.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.399   3.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.046  -0.087   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.760  -0.038   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.118  -2.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.651   1.557   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.348   0.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.530  -3.882   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.559  -1.731   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.744  -0.909   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.833  -3.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.782   2.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.437  -1.416   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.014   0.840   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.101   3.401   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.168  -3.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.409  -0.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.498  -3.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.740  -0.594   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.316   1.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.577   3.179   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.495   1.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.865  -3.987   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.502   4.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.107  -1.626   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.772  -1.521   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.075  -0.699   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.679   0.945   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.800  -4.092   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.103  -1.311   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.834   1.155   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.605   5.357   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.418   3.507   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   16                                                       
CONECT    9    8   19                                                       
CONECT   10   13   18                                                       
CONECT   11   12   20                                                       
CONECT   12   11   27                                                       
CONECT   13   10   28                                                       
CONECT   14   17   30                                                       
CONECT   15   21   29                                                       
CONECT   16    8   22   29                                                  
CONECT   17   14   23   35                                                  
CONECT   18   10   25   27                                                  
CONECT   19    9   27   28                                                  
CONECT   20   11   25   31                                                  
CONECT   21   15   30   32                                                  
CONECT   22   16   23   30                                                  
CONECT   23   17   22   26                                                  
CONECT   24   30   33   35                                                  
CONECT   25    1    2   18   20                                             
CONECT   26    3    4   23   34                                             
CONECT   27    5   12   18   19                                             
CONECT   28    6   13   19   29                                             
CONECT   29    7   15   16   28                                             
CONECT   30   14   21   22   24                                             
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   24                                                            
CONECT   34   26                                                            
CONECT   35   24   17                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

Download
3D PDB for NP0335565 (16beta-Hydroxystellatogenin)
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SMILES for NP0335565 (16beta-Hydroxystellatogenin)
CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2
Download
INCHI for NP0335565 (16beta-Hydroxystellatogenin)
InChI=1/C30H48O5/c1-25(2)18-10-13-28(6)19(27(18,5)12-11-20(25)31)9-8-16-22-23(26(3,4)34)17-14-30(22,24(33)35-17)21(32)15-29(16,28)7/h16-23,31-32,34H,8-15H2,1-7H3
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View in JSmol
Synonyms
ValueSource
16b-HydroxystellatogeninGenerator
16Β-hydroxystellatogeninGenerator
Chemical FormulaC30H48O5
Average Mass488.7090 Da
Monoisotopic Mass488.35017 Da
IUPAC Name2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricosan-22-one
Traditional Name2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricosan-22-one
CAS Registry NumberNot Available
SMILES
CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2
InChI Identifier
InChI=1/C30H48O5/c1-25(2)18-10-13-28(6)19(27(18,5)12-11-20(25)31)9-8-16-22-23(26(3,4)34)17-14-30(22,24(33)35-17)21(32)15-29(16,28)7/h16-23,31-32,34H,8-15H2,1-7H3
InChI KeyTUGGKIJIUJBTCO-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroid lactone
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Steroid
    • 

  • Naphthopyran
    • 

  • Naphthalene
    • 

  • Delta valerolactone
    • 

  • Delta_valerolactone
    • 

  • Gamma butyrolactone
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Tertiary alcohol
    • 

  • Tetrahydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.68ChemAxon
pKa (Strongest Acidic)14.31ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity134.2 m³·mol⁻¹ChemAxon
Polarizability56.48 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 ReferencesNot Available