NP-MRD: Showing NP-Card for (3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A (NP0331755)

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Record Information

Version

2.0

Created at

2023-08-01 08:45:32 UTC

Updated at

2024-09-03 04:16:45 UTC

NP-MRD ID

NP0331755

Natural Product DOI

https://doi.org/10.57994/0789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A

Description

(3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. (3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A was first documented in 2023 (PMID: 37451564). Based on a literature review very few articles have been published on (3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 08012308452D          

 37 43  0  0  1  0            999 V2000
   -2.9533   -0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -0.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9236    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -0.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3305    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.5838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2922    0.0591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2574    0.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -0.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1788   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4063    1.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    5.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.1759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0499    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -0.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5011    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -0.8227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1688   -1.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7021   -1.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.1597    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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 17 26  2  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 14  1  0  0  0  0
 34 35  1  0  0  0  0
 10 35  1  6  0  0  0
 34 36  1  6  0  0  0
  7 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END


  Mrv2104 08012308452D          

 37 43  0  0  1  0            999 V2000
   -2.9533   -0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -0.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9236    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -0.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3305    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.5838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2922    0.0591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2574    0.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -0.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1788   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4063    1.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    5.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.1759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0499    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -0.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5011    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -0.8227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1688   -1.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7021   -1.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.1597    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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 17 26  2  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 14  1  0  0  0  0
 34 35  1  0  0  0  0
 10 35  1  6  0  0  0
 34 36  1  6  0  0  0
  7 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H]3O[C@]4(C)O[C@@]1(CCC1C[C@@H](O)CC[C@]21C)[C@@]1(O)CC[C@@H]4[C@@]1(C)[C@H]3OC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O7/c1-25-11-9-19(31)15-17(25)8-12-28-23(25)22-24(34-21(32)14-16-4-6-18(30)7-5-16)26(2)20(10-13-29(26,28)33)27(3,35-22)36-28/h4-7,17,19-20,22-24,30-31,33H,8-15H2,1-3H3/t17?,19-,20+,22-,23+,24-,25-,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
NPBNJJZUMKRMOC-TZCNOFLQSA-N

> <FORMULA>
C29H38O7

> <MOLECULAR_WEIGHT>
498.616

> <EXACT_MASS>
498.261753564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.178560979475094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,6S,11R,13R,14R,17R,18S,19R)-6,17-dihydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{11,17}.0^{14,18}]icosan-19-yl 2-(4-hydroxyphenyl)acetate

> <JCHEM_LOGP>
3.078760924666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.2404518901569

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496345439657157

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3561532132011926

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
130.06040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,6S,11R,13R,14R,17R,18S,19R)-6,17-dihydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{11,17}.0^{14,18}]icosan-19-yl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-AUG-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-23         0                                  
HETATM    1  O   UNK     0      -5.513  -1.425   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.018  -1.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.591   0.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.096   0.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.028  -0.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.617   1.169   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.455  -1.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.485  -3.038   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.151  -2.637   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.974  -1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.545   0.110   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       0.480   1.649   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       0.361  -0.835   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.334  -2.367   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.308   0.933   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.758   2.372   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.729   3.567   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.179   5.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.150   6.201   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.600   7.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.571   8.835   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.091   8.592   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.062   9.788   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.641   7.154   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.671   5.958   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.250   3.324   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.974   0.328   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.827   1.611   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.592  -0.340   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.669   0.760   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.005  -1.589   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.281  -0.289   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.893  -1.536   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.182  -2.666   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.177  -2.446   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.505  -4.172   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.950  -2.165   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   29   35                                             
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13   34                                                       
CONECT   15   13   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   17                                                            
CONECT   27   15   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   10   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   14   35   36                                             
CONECT   35   34   10                                                       
CONECT   36   34                                                            
CONECT   37    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₇

Average Mass

498.6160 Da

Monoisotopic Mass

498.26175 Da

IUPAC Name

(1S,2S,3S,6S,11R,13R,14R,17R,18S,19R)-6,17-dihydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{11,17}.0^{14,18}]icosan-19-yl 2-(4-hydroxyphenyl)acetate

Traditional Name

(1S,2S,3S,6S,11R,13R,14R,17R,18S,19R)-6,17-dihydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{11,17}.0^{14,18}]icosan-19-yl 2-(4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H]3O[C@]4(C)O[C@@]1(CCC1C[C@@H](O)CC[C@]21C)[C@@]1(O)CC[C@@H]4[C@@]1(C)[C@H]3OC(=O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C29H38O7/c1-25-11-9-19(31)15-17(25)8-12-28-23(25)22-24(34-21(32)14-16-4-6-18(30)7-5-16)26(2)20(10-13-29(26,28)33)27(3,35-22)36-28/h4-7,17,19-20,22-24,30-31,33H,8-15H2,1-3H3/t17?,19-,20+,22-,23+,24-,25-,26-,27+,28+,29+/m0/s1

InChI Key

NPBNJJZUMKRMOC-TZCNOFLQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2024-05-09	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
tenacissima		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Diterpenoid
Fatty alcohol ester
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Oxepane
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Meta-dioxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.08	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.06 m³·mol⁻¹	ChemAxon
Polarizability	52.18 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

Not Available

Showing NP-Card for (3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A (NP0331755)

MOL for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)

3D MOL for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)

3D SDF for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)

3D-SDF for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)

PDB for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)

3D PDB for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)

SMILES for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)

INCHI for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)

Structure for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)

3D Structure for NP0331755 ((3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A)