NP-MRD: Showing NP-Card for Astracondensatol C (NP0333491)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-06-24 22:51:44 UTC

Updated at

2024-10-29 00:35:09 UTC

NP-MRD ID

NP0333491

Natural Product DOI

https://doi.org/10.57994/2945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astracondensatol C

Description

Astracondensatol C 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 Astracondensatol C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092301262D          

 39 44  0  0  1  0            999 V2000
    2.8462    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    1.9767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2234    2.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6836    1.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8734    1.6640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4326    0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    1.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    2.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1429    3.0673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8725    3.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    2.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    1.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    1.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6543    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    1.2135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9410    1.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    2.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1477    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268    0.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8926    0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354    0.1883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0396    0.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.3529    0.0000 H   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
  5  6  1  0  0  0  0
  6  7  1  0  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  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  1  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
 24 29  1  6  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  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  6  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  3 39  1  6  0  0  0
M  END


  Mrv2104 03092301262D          

 39 44  0  0  1  0            999 V2000
    2.8462    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    1.9767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2234    2.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6836    1.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8734    1.6640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4326    0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    1.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    2.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1429    3.0673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8725    3.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    2.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    1.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    1.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6543    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    1.2135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9410    1.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    2.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1477    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268    0.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8926    0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354    0.1883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0396    0.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.3529    0.0000 H   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
  5  6  1  0  0  0  0
  6  7  1  0  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  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  1  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
 24 29  1  6  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  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  6  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  3 39  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0333491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1([C@@H](O)C[C@@]2(C)[C@]3([H])C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CCC(=O)OC4(C)C)[C@@]1(C)CC[C@@H](O)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-24(2)20(33)8-10-28(7,36-24)23-18(32)15-27(6)19-14-17(31)22-25(3,4)35-21(34)9-11-30(22)16-29(19,30)13-12-26(23,27)5/h17-20,22-23,31-33H,8-16H2,1-7H3/t17-,18-,19-,20+,22-,23-,26+,27-,28+,29-,30+/m0/s1

> <INCHI_KEY>
OIPUMMFJDYNBAB-RHOKMNKPSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.82710356976626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,9S,10S,12S,13S,15S,16R,17R)-10,15-dihydroxy-16-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadecan-6-one

> <JCHEM_LOGP>
2.3535232353333346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.608978996156287

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.891099755181184

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872910698665609

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
136.03909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,9S,10S,12S,13S,15S,16R,17R)-10,15-dihydroxy-16-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadecan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
HETATM    1  C   UNK     0       5.313   5.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.663   3.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.150   3.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.143   2.816   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.630   3.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.807   1.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.723   1.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.809   2.728   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.633   4.258   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.327   5.074   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.412   6.166   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.496   6.375   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.264   2.223   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.135   1.651   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.126   4.561   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.133   5.726   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.629   7.181   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.646   5.435   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       0.034   3.475   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       3.647   1.361   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.160   1.070   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.167   2.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.821   0.841   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.707   2.265   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       9.223   2.536   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       8.154   3.739   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.609   4.244   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.891   4.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.637   1.037   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.266   0.335   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.684   2.166   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.186   1.823   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.639   0.351   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.141   0.008   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.592  -0.777   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.090  -0.434   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.581   3.312   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.641   2.328   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       4.655   2.525   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   22   28                                             
CONECT    3    2    4   18   39                                             
CONECT    4    3    5   14   20                                             
CONECT    5    4    6   14   15                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   15                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8                                                            
CONECT   14    5    4                                                       
CONECT   15    5   10   16   19                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    3                                                       
CONECT   19   15                                                            
CONECT   20    4   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    2                                                       
CONECT   29   24   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37   38                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   29                                                       
CONECT   37   32                                                            
CONECT   38   32                                                            
CONECT   39    3                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₆

Average Mass

504.7080 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

(1S,3R,9S,10S,12S,13S,15S,16R,17R)-10,15-dihydroxy-16-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadecan-6-one

Traditional Name

(1S,3R,9S,10S,12S,13S,15S,16R,17R)-10,15-dihydroxy-16-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadecan-6-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1([C@@H](O)C[C@@]2(C)[C@]3([H])C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CCC(=O)OC4(C)C)[C@@]1(C)CC[C@@H](O)C(C)(C)O1

InChI Identifier

InChI=1S/C30H48O6/c1-24(2)20(33)8-10-28(7,36-24)23-18(32)15-27(6)19-14-17(31)22-25(3,4)35-21(34)9-11-30(22)16-29(19,30)13-12-26(23,27)5/h17-20,22-23,31-33H,8-16H2,1-7H3/t17-,18-,19-,20+,22-,23-,26+,27-,28+,29-,30+/m0/s1

InChI Key

OIPUMMFJDYNBAB-RHOKMNKPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	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, 400.18360162, C₅D₅N, simulated)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
condensatus		Not Available

Chemical Taxonomy

Description

This compound 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
Fatty alcohol ester
Carbocyclic fatty acid
Caprolactone
Oxepane
Hydroxy fatty acid
Fatty acid ester
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.35	ChemAxon
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.04 m³·mol⁻¹	ChemAxon
Polarizability	57.83 Å³	ChemAxon
Number of Rings	6	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

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 Astracondensatol C (NP0333491)

MOL for NP0333491 (Astracondensatol C)

3D MOL for NP0333491 (Astracondensatol C)

3D SDF for NP0333491 (Astracondensatol C)

3D-SDF for NP0333491 (Astracondensatol C)

PDB for NP0333491 (Astracondensatol C)

3D PDB for NP0333491 (Astracondensatol C)

SMILES for NP0333491 (Astracondensatol C)

INCHI for NP0333491 (Astracondensatol C)

Structure for NP0333491 (Astracondensatol C)

3D Structure for NP0333491 (Astracondensatol C)