NP-MRD: Showing NP-Card for (5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione (NP0332631)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-03-14 02:50:08 UTC

Updated at

2024-11-01 00:37:53 UTC

NP-MRD ID

NP0332631

Natural Product DOI

https://doi.org/10.57994/1891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione

Description

(5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione 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 (5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03142402502D          

 36 39  0  0  1  0            999 V2000
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7069   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -2.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2964   -1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7173   -1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
  6 17  1  1  0  0  0
  3 18  1  1  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 22  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 19  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 27 36  2  0  0  0  0
M  END


  Mrv2104 03142402502D          

 36 39  0  0  1  0            999 V2000
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7069   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -2.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2964   -1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7173   -1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
  6 17  1  1  0  0  0
  3 18  1  1  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 22  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 19  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 27 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)[C@H](O)C(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,18-21,24,26,33H,10-17H2,1-8H3/t19-,20+,21+,24+,26+,28-,29+,30-/m1/s1

> <INCHI_KEY>
ZYVSARKSLWWOSX-HTCOJEHUSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.654666174911966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,5aR,9aR,9bR,11aS)-1-[(2R,3S)-3-hydroxy-6-methyl-4-oxoheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
6.747107616666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.165384981125834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.60126060925556

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
135.19559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,5aR,9aR,9bR,11aS)-1-[(2R,3S)-3-hydroxy-6-methyl-4-oxoheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAR-24         0                                  
HETATM    1  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.653  -5.330   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.654  -3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.654  -1.480   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.987  -1.480   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       9.277  -4.629   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       4.643  -5.554   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       0.553  -1.883   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.531  -4.567   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.002  -3.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       5.072  -2.844   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   35                                             
CONECT    3    2    4   18   19                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7   17                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11                                                            
CONECT   17    6                                                            
CONECT   18    3                                                            
CONECT   19    3   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   19   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34    2                                                       
CONECT   36   27                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(1S,3aS,5aR,9aR,9bR,11aS)-1-[(2R,3S)-3-hydroxy-6-methyl-4-oxoheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

Traditional Name

(1S,3aS,5aR,9aR,9bR,11aS)-1-[(2R,3S)-3-hydroxy-6-methyl-4-oxoheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)[C@H](O)C(=O)CC(C)C

InChI Identifier

InChI=1S/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,18-21,24,26,33H,10-17H2,1-8H3/t19-,20+,21+,24+,26+,28-,29+,30-/m1/s1

InChI Key

ZYVSARKSLWWOSX-HTCOJEHUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
delphinensis		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Cholestane-skeleton
23-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
3-oxo-5-alpha-steroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
3-oxo-delta-7-steroid
Steroid
Delta-7-steroid
Acyloin
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	6.75	ChemAxon
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.2 m³·mol⁻¹	ChemAxon
Polarizability	55.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

71048678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163116455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione (NP0332631)

MOL for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)

3D MOL for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)

3D SDF for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)

3D-SDF for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)

PDB for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)

3D PDB for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)

SMILES for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)

INCHI for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)

Structure for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)

3D Structure for NP0332631 ((5R,9R,10R,13S,14S,17S,22S)-22-hydroxytirucall-7-en-3,23-dione)