NP-MRD: Showing NP-Card for 24-Methylene cycloartanyl ferulate (NP0137966)

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Record Information

Version

2.0

Created at

2022-05-31 16:41:03 UTC

Updated at

2022-05-31 16:41:03 UTC

NP-MRD ID

NP0137966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-Methylene cycloartanyl ferulate

Description

24-Methylenecycloartanyl ferulate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 24-Methylene cycloartanyl ferulate was first documented in 2020 (PMID: 31949253). Based on a literature review a small amount of articles have been published on 24-methylenecycloartanyl ferulate (PMID: 34732634) (PMID: 34570129) (PMID: 33639432) (PMID: 32919269).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218412D          

 52 57  0  0  1  0            999 V2000
   -1.8195   -1.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -3.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -4.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -3.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9120   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  5 13  1  0  0  0  0
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 26 32  1  0  0  0  0
 32 33  1  6  0  0  0
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 23 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 17 40  1  0  0  0  0
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 43 44  1  6  0  0  0
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 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 43  1  0
 43 44  1  0
 43 45  1  0
 26 25  1  0
 16 19  1  0
 38 36  1  0
 12 38  1  0
 15 36  1  0
 10 41  1  0
 23 77  1  0
 24 78  1  0
 33 85  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 29 81  1  0
 27 80  1  0
 26 79  1  0
 19 76  1  1
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
  7 56  1  6
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  6
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
  5 52  1  1
  6 53  1  0
  6 54  1  0
  6 55  1  0
  4 50  1  0
  4 51  1  0
  3 48  1  0
  3 49  1  0
  1 46  1  0
  1 47  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END


  Mrv1652305312218412D          

 52 57  0  0  1  0            999 V2000
   -1.8195   -1.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -3.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -4.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -3.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3365   -1.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3122   -0.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6805   -2.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5147    1.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    2.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 28 43  1  1  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CC[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34+,35+,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
JBSUVXVGZSMGDJ-YVMHCORFSA-N

> <FORMULA>
C41H60O4

> <MOLECULAR_WEIGHT>
616.927

> <EXACT_MASS>
616.449160412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.69270049391343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
10.465269276666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967411257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888815245557855

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
183.52110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -3.396  -2.624   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.927  -5.250   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      -1.934  -6.427   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      -4.443  -5.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.966  -6.969   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.482  -7.241   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.005  -8.689   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.521  -8.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.475  -6.063   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.991  -6.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.952  -4.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.436  -4.344   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.105  -4.708   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       0.628  -3.259   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      11.783  -0.796   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       7.215  -0.727   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       3.137  -4.166   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      12.161   1.926   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      12.741   0.499   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.580   3.352   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.000   4.779   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.475   4.989   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.945   5.995   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.365   7.421   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.471   5.784   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    5                                                       
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   40                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   38                                             
CONECT   22   21   23                                                       
CONECT   23   22   21   24   34                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   43                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   26   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   23   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   21   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   17   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   28   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
24-Methylenecycloartanyl ferulic acid	Generator

Chemical Formula

C₄₁H₆₀O₄

Average Mass

616.9270 Da

Monoisotopic Mass

616.44916 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

469-36-3

SMILES

[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CC[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C

InChI Identifier

InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34+,35+,38-,39+,40-,41+/m1/s1

InChI Key

JBSUVXVGZSMGDJ-YVMHCORFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
Steroid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Styrene
Anisole
Phenol ether
Methoxybenzene
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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

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

8095807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Γ-Oryzanol

METLIN ID

Not Available

PubChem Compound

9920169

PDB ID

Not Available

ChEBI ID

176239

Good Scents ID

Not Available

References

General References

Sultana A, Zinnah MA, Shozib HB, Howlader ZH, Alauddin M: Functional Profiling and Future Research Direction of Rice Bran Oil in Bangladesh. J Oleo Sci. 2021;70(11):1551-1563. doi: 10.5650/jos.ess21212. [PubMed:34732634 ]
Zhang J, Zhang L, Wu Z, Zhang P, Liu R, Chang M, Wang X: The dopaminergic neuroprotective effects of different phytosterols identified in rice bran and rice bran oil. Food Funct. 2021 Nov 1;12(21):10538-10549. doi: 10.1039/d1fo01509e. [PubMed:34570129 ]
Sapna I, Jayadeep A: Influence of enzyme concentrations in enzymatic bioprocessing of red rice bran: A detailed study on nutraceutical compositions, antioxidant and human LDL oxidation inhibition properties. Food Chem. 2021 Jul 30;351:129272. doi: 10.1016/j.foodchem.2021.129272. Epub 2021 Feb 9. [PubMed:33639432 ]
Sawada K, Nakagami T, Rahmania H, Matsuki M, Ito J, Mohri T, Ogura Y, Kuwahara S, Hashimoto H, Nakagawa K: Isolation and structural elucidation of unique gamma-oryzanol species in rice bran oil. Food Chem. 2021 Feb 1;337:127956. doi: 10.1016/j.foodchem.2020.127956. Epub 2020 Sep 3. [PubMed:32919269 ]
Ito J, Sawada K, Ogura Y, Xinyi F, Rahmania H, Mohri T, Kohyama N, Kwon E, Eitsuka T, Hashimoto H, Kuwahara S, Miyazawa T, Nakagawa K: Author Correction: Definitive evidence of the presence of 24-methylenecycloartanyl ferulate and 24-methylenecycloartanyl caffeate in barley. Sci Rep. 2020 Jan 17;10(1):974. doi: 10.1038/s41598-020-57690-8. [PubMed:31949253 ]

Showing NP-Card for 24-Methylene cycloartanyl ferulate (NP0137966)

MOL for NP0137966 (24-Methylene cycloartanyl ferulate)

3D MOL for NP0137966 (24-Methylene cycloartanyl ferulate)

3D SDF for NP0137966 (24-Methylene cycloartanyl ferulate)

3D-SDF for NP0137966 (24-Methylene cycloartanyl ferulate)

PDB for NP0137966 (24-Methylene cycloartanyl ferulate)

3D PDB for NP0137966 (24-Methylene cycloartanyl ferulate)

SMILES for NP0137966 (24-Methylene cycloartanyl ferulate)

INCHI for NP0137966 (24-Methylene cycloartanyl ferulate)

Structure for NP0137966 (24-Methylene cycloartanyl ferulate)

3D Structure for NP0137966 (24-Methylene cycloartanyl ferulate)