NP-MRD: Showing NP-Card for Astraeusin C (NP0043842)

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Record Information

Version

1.0

Created at

2021-06-22 17:25:20 UTC

Updated at

2021-06-22 17:25:20 UTC

NP-MRD ID

NP0043842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astraeusin C

Description

Astraeusin C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Astraeusin C is found in Astraeus odoratus. It was first documented in 2021 (PMID: 34610647). Based on a literature review a significant number of articles have been published on Astraeusin C (PMID: 34610613) (PMID: 34610603) (PMID: 34610591) (PMID: 34610567).

Structure

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


  Mrv1652306222119252D          

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M  END

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M  END
> <DATABASE_ID>
NP0043842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](\C=C\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h8-10,19,21-22,25-26,32H,11-18H2,1-7H3/b10-8+,20-9+/t21-,22-,25+,26-,28-,29-,30+/m1/s1

> <INCHI_KEY>
YWWKREGHNURJMN-ASMIHXIMSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.696

> <EXACT_MASS>
438.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.92287823733774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6R)-6-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhepta-2,4-dienal

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.3778272110000005

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8067453358062447

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
136.45309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6R)-6-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhepta-2,4-dienal

> <JCHEM_VEBER_RULE>
1

$$$$

NP0043842
     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    7.8897    1.0126   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    1.8057   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    3.0203   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949    3.7090   -2.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    1.3975   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    0.1914   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -0.2075   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.4109   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6585   -2.1386    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.2606    0.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5401   -0.3721    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    0.1500    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -0.6587    1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0723   -1.9359    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.0140    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -0.2811   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -1.1683   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.7181   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -0.7825   -0.2691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2047    0.6102   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    0.3527   -0.7136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6259    1.8219   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -0.1910   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052   -0.9896   -1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318   -0.9269   -0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2226   -2.0772    0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    0.3222    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563    1.5063   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    0.1928    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.2648    0.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0541    1.1951    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.9296    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.9756    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012   -0.0518   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948    1.4483   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    3.3277   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    1.9887   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -0.3518   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    0.3932   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -2.1701   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -3.0794    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -1.4821    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -2.2850   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -2.3424    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    0.4978    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -1.0015    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    0.0079    2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    1.2436    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -2.5860    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -1.6614    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -2.5604    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -0.5762   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -2.0825   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -1.9101   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.6811   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    1.1067   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.5736   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    1.2430   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    2.4713   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    1.8922   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    2.2416   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    0.6203   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.8050   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -2.0839   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.7461   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.8933   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -2.0328    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775    2.4589    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.5384   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696    1.4266    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -0.3663    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7588   -0.1859    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231    1.2336    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -0.7714    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    2.2675    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    1.0200    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.5077    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    1.8448    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  6
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  1
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  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      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.294  -4.496   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16   32                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10   13   20                                             
CONECT   20   19                                                            
CONECT   21   16   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   15                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    NP0043842
HETATM    1  C1  UNL     1       7.890   1.013  -0.403  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.049   1.806  -1.328  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.580   3.020  -1.956  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.895   3.709  -2.740  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.825   1.398  -1.570  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.338   0.191  -0.929  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.110  -0.207  -1.180  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.527  -1.411  -0.583  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.659  -2.139   0.173  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.336  -1.261   0.284  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.540  -0.372   1.507  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.164   0.150   1.864  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.245  -0.659   1.025  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.072  -1.936   1.693  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.050   0.014   0.726  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.614  -0.281  -0.439  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.037  -1.168  -1.452  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.322  -1.718  -1.140  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.059  -0.782  -0.269  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.205   0.610  -0.827  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.950   0.353  -0.714  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.626   1.822  -1.034  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.681  -0.191  -1.865  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.905  -0.990  -1.617  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.532  -0.927  -0.280  1.00  0.00           C  
HETATM   26  O2  UNL     1      -5.223  -2.077   0.449  1.00  0.00           O  
HETATM   27  C25 UNL     1      -5.143   0.322   0.522  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.756   1.506  -0.128  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.732   0.193   1.910  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.671   0.265   0.603  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.054   1.195   1.621  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.575   0.930   1.753  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.462   0.976   0.620  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.001  -0.052  -0.733  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.895   1.448  -0.378  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.587   3.328  -1.737  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.223   1.989  -2.248  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.980  -0.352  -0.266  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.557   0.393  -1.877  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.302  -2.170  -1.422  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.264  -3.079   0.616  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.935  -1.482   1.014  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.508  -2.285  -0.483  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.160  -2.342   0.673  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.183   0.498   1.273  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.931  -1.002   2.314  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.978   0.008   2.964  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.095   1.244   1.705  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.797  -2.586   1.143  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.657  -1.661   2.633  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.743  -2.560   2.038  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.932  -0.576  -2.397  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.680  -2.082  -1.634  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.839  -1.910  -2.116  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.203  -2.681  -0.589  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.033   1.107  -0.308  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.247   0.574  -1.922  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.311   1.243  -0.596  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.502   2.471  -0.978  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.263   1.892  -2.100  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.843   2.242  -0.412  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.965   0.620  -2.608  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.979  -0.805  -2.483  1.00  0.00           H  
HETATM   64  H32 UNL     1      -4.711  -2.084  -1.841  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.722  -0.746  -2.366  1.00  0.00           H  
HETATM   66  H34 UNL     1      -6.653  -0.893  -0.322  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.505  -2.033   1.385  1.00  0.00           H  
HETATM   68  H36 UNL     1      -5.477   2.459   0.367  1.00  0.00           H  
HETATM   69  H37 UNL     1      -5.692   1.538  -1.233  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.870   1.427   0.069  1.00  0.00           H  
HETATM   71  H39 UNL     1      -5.100  -0.366   2.606  1.00  0.00           H  
HETATM   72  H40 UNL     1      -6.759  -0.186   1.807  1.00  0.00           H  
HETATM   73  H41 UNL     1      -5.823   1.234   2.318  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.439  -0.771   1.008  1.00  0.00           H  
HETATM   75  H43 UNL     1      -3.208   2.268   1.376  1.00  0.00           H  
HETATM   76  H44 UNL     1      -3.602   1.020   2.571  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.429   0.508   2.794  1.00  0.00           H  
HETATM   78  H46 UNL     1      -0.950   1.845   1.757  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    5    5
CONECT    3    4    4   36
CONECT    5    6   37
CONECT    6    7    7   38
CONECT    7    8   39
CONECT    8    9   10   40
CONECT    9   41   42   43
CONECT   10   11   19   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   15   19
CONECT   14   49   50   51
CONECT   15   16   16   32
CONECT   16   17   21
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20
CONECT   20   56   57   58
CONECT   21   22   23   30
CONECT   22   59   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   27   66
CONECT   26   67
CONECT   27   28   29   30
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   31   74
CONECT   31   32   75   76
CONECT   32   77   78
END

NP0043842
     RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    7.8897    1.0126   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    1.8057   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    3.0203   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949    3.7090   -2.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    1.3975   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    0.1914   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -0.2075   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.4109   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6585   -2.1386    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.2606    0.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5401   -0.3721    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    0.1500    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -0.6587    1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0723   -1.9359    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.0140    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -0.2811   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -1.1683   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.7181   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -0.7825   -0.2691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2047    0.6102   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    0.3527   -0.7136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6259    1.8219   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -0.1910   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052   -0.9896   -1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318   -0.9269   -0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2226   -2.0772    0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    0.3222    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563    1.5063   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    0.1928    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.2648    0.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0541    1.1951    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.9296    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.9756    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012   -0.0518   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948    1.4483   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    3.3277   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    1.9887   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -0.3518   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    0.3932   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -2.1701   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -3.0794    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -1.4821    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -2.2850   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -2.3424    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    0.4978    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -1.0015    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    0.0079    2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    1.2436    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -2.5860    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -1.6614    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -2.5604    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -0.5762   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -2.0825   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -1.9101   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.6811   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    1.1067   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.5736   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    1.2430   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    2.4713   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    1.8922   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    2.2416   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    0.6203   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.8050   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -2.0839   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.7461   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.8933   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -2.0328    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775    2.4589    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.5384   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696    1.4266    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -0.3663    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7588   -0.1859    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231    1.2336    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -0.7714    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    2.2675    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    1.0200    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.5077    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    1.8448    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  6
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  1
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₂

Average Mass

438.6960 Da

Monoisotopic Mass

438.34978 Da

IUPAC Name

(2E,4E,6R)-6-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhepta-2,4-dienal

Traditional Name

(2E,4E,6R)-6-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhepta-2,4-dienal

CAS Registry Number

Not Available

SMILES

C[C@H](\C=C\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h8-10,19,21-22,25-26,32H,11-18H2,1-7H3/b10-8+,20-9+/t21-,22-,25+,26-,28-,29-,30+/m1/s1

InChI Key

YWWKREGHNURJMN-ASMIHXIMSA-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
27-oxosteroid
26-oxosteroid
14-alpha-methylsteroid
3-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Enal
Cyclic alcohol
Alpha,beta-unsaturated aldehyde
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	7.06	ALOGPS
logP	6.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.45 m³·mol⁻¹	ChemAxon
Polarizability	53.92 Å³	ChemAxon
Number of Rings	4	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

78436938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584707

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Verwaaijen EJ, Ma J, de Groot-Kruseman HA, Pieters R, van der Sluis IM, van Atteveld JE, Halton J, Fernandez CV, Hartman A, de Jonge R, Lequin MH, Te Winkel ML, Alos N, Atkinson SA, Barr R, Grant RM, Hay J, Huber AM, Ho J, Jaremko J, Koujok K, Lang B, Matzinger MA, Shenouda N, Rauch F, Rodd C, van den Heuvel-Eibrink MM, Pluijm SMF, Ward LM: A Validated Risk Prediction Model for Bone Fragility in Children With Acute Lymphoblastic Leukemia. J Bone Miner Res. 2021 Oct 5. doi: 10.1002/jbmr.4442. [PubMed:34610647 ]
Mackey C, Hanstein R, Lo Y, Vaughan M, St Hilaire T, Luhmann SJ, Vitale MG, Glotzbecker MP, Samdani A, Parent S, Gomez JA: Magnetically Controlled Growing Rods (MCGR) Versus Single Posterior Spinal Fusion (PSF) Versus Vertebral Body Tether (VBT) in Older Early Onset Scoliosis (EOS) Patients: How Do Early Outcomes Compare? Spine (Phila Pa 1976). 2021 Oct 1. pii: 00007632-900000000-93546. doi: 10.1097/BRS.0000000000004245. [PubMed:34610613 ]
Draeger DL, Groh S, Buchholz T, Woehl M, Nolting J, Hakenberg OW: Prediction of Treatment Response and Survival with Chemotherapy for Metastatic Penile Cancer by the Modified Glasgow Prognostic Score. Urol Int. 2021 Oct 5:1-7. doi: 10.1159/000519358. [PubMed:34610603 ]
Buchanan CE, Ljiljana Puskar L, Garvey CJ, Mechler A: C-amidation of substituted beta(3)oligoamides yields novel supramolecular assembly motif. Nanotechnology. 2021 Oct 5. doi: 10.1088/1361-6528/ac2d0c. [PubMed:34610591 ]
Peng H, Wu X, Wen Y, Lin J: Plasma circulating vitamin C levels and risk of multiple sclerosis: a two-sample Mendelian randomization analysis. Mult Scler Relat Disord. 2021 Sep 22;56:103267. doi: 10.1016/j.msard.2021.103267. [PubMed:34610567 ]
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 C (NP0043842)

MOL for NP0043842 (Astraeusin C)

3D MOL for NP0043842 (Astraeusin C)

3D SDF for NP0043842 (Astraeusin C)

3D-SDF for NP0043842 (Astraeusin C)

PDB for NP0043842 (Astraeusin C)

3D PDB for NP0043842 (Astraeusin C)

SMILES for NP0043842 (Astraeusin C)

INCHI for NP0043842 (Astraeusin C)

Structure for NP0043842 (Astraeusin C)

3D Structure for NP0043842 (Astraeusin C)