NP-MRD: Showing NP-Card for Astraeusin I (NP0043846)

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Record Information

Version

1.0

Created at

2021-06-22 17:25:30 UTC

Updated at

2021-06-22 17:25:30 UTC

NP-MRD ID

NP0043846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astraeusin I

Description

Astraeusin I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Astraeusin I is found in Astraeus odoratus. It was first documented in 2021 (PMID: 34499896). Based on a literature review a significant number of articles have been published on Astraeusin I (PMID: 34312892) (PMID: 34148477) (PMID: 34462161) (PMID: 34445446).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119252D          

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NP0043846
     RDKit          3D

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M  END


  Mrv1652306222119252D          

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  5 10  1  1  0  0  0
 10 11  1  1  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  6  0  0  0
 16 33  1  6  0  0  0
 15 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0043846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1O[C@@H](CC=C1C)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h9,20-21,24-25,27H,10-18H2,1-8H3/t20-,21+,24-,25-,27-,29+,30+,31-/m0/s1

> <INCHI_KEY>
HJTGQORBOJNTSC-CNYNGXNLSA-N

> <FORMULA>
C31H48O3

> <MOLECULAR_WEIGHT>
468.722

> <EXACT_MASS>
468.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.59003892403052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7R,11R,14R,15R)-14-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
7.121270407333334

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.692856217568462

> <JCHEM_PKA_STRONGEST_BASIC>
-4.043739662785036

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
139.36059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,7R,11R,14R,15R)-14-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

NP0043846
     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.6229    2.8462   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    2.1656   -0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401    0.8198   -0.5927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2882    0.0940   -0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    0.2755    0.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8837   -0.9349    1.1951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9096   -2.0934    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -1.3302    0.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8453   -1.6520   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -1.6508   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -1.2878   -0.3251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8709   -2.5189    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.3902   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    0.3094    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.8005    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -0.0832    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -0.4284    0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7874    0.8179   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    0.6583    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6555    2.1358    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -0.0498    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   -0.3520    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    0.3488    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    0.7918    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    0.5573   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.9520   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859   -0.4126   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    0.1850   -0.7719 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3735    0.6300   -1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -0.2773   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    0.5101    1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    0.0949    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    0.2391    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8273   -0.1686   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    2.5968   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    3.9422   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    2.4232   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    0.6256   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.2216    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -0.8375    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -2.0663    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -3.0630    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -1.9921    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -2.3066    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -2.7001   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.9709   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.9957   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -2.6907   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -3.3791    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -2.4899    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -2.8268   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    1.8437    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    0.7972    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -0.8926    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.5978    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.6731    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    1.0465   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.8050   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    2.4479    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    2.7410   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391    2.3555    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -1.0136    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    0.5594    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -1.4565    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257   -0.0577    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    2.4776   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391    1.9540   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    2.5272   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379   -0.6082   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.3560   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.0468   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.9408   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    1.6699   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    0.6215   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -1.2809   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.0816   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -0.0885    2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    1.5565    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.3131    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1630   -1.0732    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5244    0.6522    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9032   -0.4021   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  6
  5 39  1  6
  6 40  1  1
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      15.984  -0.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.988   0.157   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.513   0.368   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.094   1.794   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.619   2.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   34                                             
CONECT   16   15   12   17   33                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   19   25   32                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24                                                            
CONECT   33   16                                                            
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    NP0043846
HETATM    1  C1  UNL     1      -5.623   2.846  -1.542  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.309   2.166  -0.368  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.440   0.820  -0.593  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.288   0.094  -0.388  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.682   0.275   0.848  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.884  -0.935   1.195  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.910  -2.093   1.236  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.731  -1.330   0.417  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.845  -1.652  -1.026  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.386  -1.651  -1.521  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.450  -1.288  -0.325  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.871  -2.519   0.369  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.586  -0.390  -0.635  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.073   0.309   0.393  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.237   0.800   1.517  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.011  -0.083   1.750  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.551  -0.428   0.439  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.787   0.818  -0.371  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.540   0.658   0.485  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.655   2.136   0.700  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.097  -0.050   1.678  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.569  -0.352   1.576  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.247   0.349   0.479  1.00  0.00           C  
HETATM   24  O3  UNL     1       7.368   0.792   0.658  1.00  0.00           O  
HETATM   25  C22 UNL     1       5.639   0.557  -0.867  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.878   1.952  -1.363  1.00  0.00           C  
HETATM   27  C24 UNL     1       6.286  -0.413  -1.863  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.191   0.185  -0.772  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.373   0.630  -1.939  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.148  -0.277  -2.008  1.00  0.00           C  
HETATM   31  C28 UNL     1      -4.729   0.510   1.931  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.085   0.095   1.571  1.00  0.00           C  
HETATM   33  C30 UNL     1      -6.468   0.239   0.312  1.00  0.00           C  
HETATM   34  C31 UNL     1      -7.827  -0.169  -0.084  1.00  0.00           C  
HETATM   35  H1  UNL     1      -6.687   2.597  -1.829  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.495   3.942  -1.446  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.995   2.423  -2.354  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.755   0.626  -1.635  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.128   1.222   0.792  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.577  -0.837   2.263  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.521  -2.066   0.306  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.404  -3.063   1.272  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.565  -1.992   2.119  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.343  -2.307   0.882  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.254  -2.700  -1.129  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.380  -0.971  -1.670  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.241  -0.996  -2.376  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.109  -2.691  -1.853  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.202  -3.379   0.092  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.975  -2.490   1.447  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.880  -2.827  -0.034  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.934   1.844   1.317  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.807   0.797   2.464  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.214  -0.893   2.446  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.714   0.598   2.289  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.844   1.673   0.333  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.077   1.047  -1.039  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.662   0.805  -1.017  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.698   2.448   0.836  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.102   2.741  -0.048  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.139   2.355   1.680  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.560  -1.014   1.803  1.00  0.00           H  
HETATM   63  H29 UNL     1       3.856   0.559   2.579  1.00  0.00           H  
HETATM   64  H30 UNL     1       5.749  -1.457   1.490  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.026  -0.058   2.541  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.581   2.478  -0.652  1.00  0.00           H  
HETATM   67  H33 UNL     1       6.439   1.954  -2.343  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.963   2.527  -1.551  1.00  0.00           H  
HETATM   69  H35 UNL     1       7.338  -0.608  -1.606  1.00  0.00           H  
HETATM   70  H36 UNL     1       5.698  -1.356  -1.880  1.00  0.00           H  
HETATM   71  H37 UNL     1       6.169   0.047  -2.865  1.00  0.00           H  
HETATM   72  H38 UNL     1       4.151  -0.941  -0.756  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.018   1.670  -1.782  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.935   0.622  -2.899  1.00  0.00           H  
HETATM   75  H41 UNL     1       2.536  -1.281  -2.285  1.00  0.00           H  
HETATM   76  H42 UNL     1       1.444   0.082  -2.757  1.00  0.00           H  
HETATM   77  H43 UNL     1      -4.423  -0.088   2.841  1.00  0.00           H  
HETATM   78  H44 UNL     1      -4.737   1.556   2.304  1.00  0.00           H  
HETATM   79  H45 UNL     1      -6.742  -0.313   2.314  1.00  0.00           H  
HETATM   80  H46 UNL     1      -8.163  -1.073   0.500  1.00  0.00           H  
HETATM   81  H47 UNL     1      -8.524   0.652   0.188  1.00  0.00           H  
HETATM   82  H48 UNL     1      -7.903  -0.402  -1.180  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4   33   38
CONECT    4    5
CONECT    5    6   31   39
CONECT    6    7    8   40
CONECT    7   41   42   43
CONECT    8    9   17   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   17
CONECT   12   49   50   51
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18
CONECT   18   56   57   58
CONECT   19   20   21   28
CONECT   20   59   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   24   25
CONECT   25   26   27   28
CONECT   26   66   67   68
CONECT   27   69   70   71
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   75   76
CONECT   31   32   77   78
CONECT   32   33   33   79
CONECT   33   34
CONECT   34   80   81   82
END

NP0043846
     RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
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   -3.9096   -2.0934    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -1.3302    0.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8453   -1.6520   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -1.6508   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -1.2878   -0.3251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8709   -2.5189    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.3902   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    0.3094    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.8005    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -0.0832    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -0.4284    0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7874    0.8179   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    0.6583    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6555    2.1358    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -0.0498    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   -0.3520    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    0.3488    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    0.7918    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    0.5573   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.9520   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859   -0.4126   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    0.1850   -0.7719 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3735    0.6300   -1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -0.2773   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    0.5101    1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    0.0949    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    0.2391    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8273   -0.1686   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    2.5968   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    3.9422   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    2.4232   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    0.6256   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.2216    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -0.8375    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -2.0663    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -3.0630    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -1.9921    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -2.3066    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -2.7001   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.9709   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.9957   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -2.6907   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -3.3791    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -2.4899    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -2.8268   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    1.8437    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    0.7972    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -0.8926    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.5978    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.6731    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    1.0465   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.8050   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    2.4479    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    2.7410   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391    2.3555    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -1.0136    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    0.5594    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -1.4565    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257   -0.0577    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    2.4776   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391    1.9540   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    2.5272   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379   -0.6082   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.3560   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.0468   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.9408   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    1.6699   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    0.6215   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -1.2809   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.0816   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -0.0885    2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    1.5565    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.3131    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1630   -1.0732    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5244    0.6522    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9032   -0.4021   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  6
  5 39  1  6
  6 40  1  1
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₃

Average Mass

468.7220 Da

Monoisotopic Mass

468.36035 Da

IUPAC Name

(2S,7R,11R,14R,15R)-14-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

Traditional Name

(2S,7R,11R,14R,15R)-14-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

CAS Registry Number

Not Available

SMILES

CO[C@H]1O[C@@H](CC=C1C)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C31H48O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h9,20-21,24-25,27H,10-18H2,1-8H3/t20-,21+,24-,25-,27-,29+,30+,31-/m0/s1

InChI Key

HJTGQORBOJNTSC-CNYNGXNLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astraeus odoratus	Linigton's dataset	Masahiko Isaka, Somporn Palasarn, Prasert Srikitikulchai, Vanicha Vichai, Somjit Komwijit. Astrae...

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
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
Steroid
Pyran
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.55	ALOGPS
logP	7.12	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.69	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	139.36 m³·mol⁻¹	ChemAxon
Polarizability	57.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

78438452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588166

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Courtney EP, Felig RN, Goldenberg JL: Together we can slow the spread of COVID-19: The interactive effects of priming collectivism and mortality salience on virus-related health behaviour intentions. Br J Soc Psychol. 2021 Jul 27. doi: 10.1111/bjso.12487. [PubMed:34312892 ]
Sofela AA, McGavin L, Whitfield PC, Hanemann CO: Biomarkers for differentiating grade II meningiomas from grade I: a systematic review. Br J Neurosurg. 2021 Jun 21:1-7. doi: 10.1080/02688697.2021.1940853. [PubMed:34148477 ]
Karunanidhi D, Aravinthasamy P, Subramani T, Chandrajith R, Janardhana Raju N, Antunes IMHR: Provincial and seasonal influences on heavy metals in the Noyyal River of South India and their human health hazards. Environ Res. 2021 Sep 7;204(Pt A):111998. doi: 10.1016/j.envres.2021.111998. [PubMed:34499896 ]
Neamati M, Jamali M, Tabrizi R, Barati B: Does maxillary advancement alter vocal acoustic parameters in class III skeletal patients? Br J Oral Maxillofac Surg. 2021 Jun 25. pii: S0266-4356(21)00242-4. doi: 10.1016/j.bjoms.2021.06.010. [PubMed:34462161 ]
Calderaro A, Maugeri A, Magazu S, Lagana G, Navarra M, Barreca D: Molecular Basis of Interactions between the Antibiotic Nitrofurantoin and Human Serum Albumin: A Mechanism for the Rapid Drug Blood Transportation. Int J Mol Sci. 2021 Aug 14;22(16). pii: ijms22168740. doi: 10.3390/ijms22168740. [PubMed:34445446 ]
Masahiko Isaka, Somporn Palasarn, Prasert Srikitikulchai, Vanicha Vichai, Somjit Komwijit (2016). Masahiko Isaka, Somporn Palasarn, Prasert Srikitikulchai, Vanicha Vichai, Somjit Komwijit. Astraeusins A–L, lanostane triterpenoids from the edible mushroom Astraeus odoratus. Tetrahedron Volume 72, Issue 23, 9 June 2016, Pages 3288-3295 DOI: 10.1016/j.tet.2016.04.057. Tetrahedron.

Showing NP-Card for Astraeusin I (NP0043846)

MOL for NP0043846 (Astraeusin I)

3D MOL for NP0043846 (Astraeusin I)

3D SDF for NP0043846 (Astraeusin I)

3D-SDF for NP0043846 (Astraeusin I)

PDB for NP0043846 (Astraeusin I)

3D PDB for NP0043846 (Astraeusin I)

SMILES for NP0043846 (Astraeusin I)

INCHI for NP0043846 (Astraeusin I)

Structure for NP0043846 (Astraeusin I)

3D Structure for NP0043846 (Astraeusin I)