NP-MRD: Showing NP-Card for 24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol (NP0036851)

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Record Information

Version

2.0

Created at

2021-06-20 19:55:01 UTC

Updated at

2021-06-30 00:08:44 UTC

NP-MRD ID

NP0036851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol

Provided By

JEOL Database JEOL Logo

Description

24-Methylene-5alpha-cycloartane-3beta,6beta,7beta,16beta-tetraol, also known as 24-methylene-5α-cycloartane-3β,6β,7β,16β-tetraol, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol is found in Homonoia riparia. It was first documented in 2012 (PMID: 22731844). Based on a literature review very few articles have been published on 24-Methylene-5alpha-cycloartane-3beta,6beta,7beta,16beta-tetraol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121553D          

 87 91  0  0  0  0            999 V2000
   -2.9468    4.2701    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    4.2075    2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    4.7631    1.9146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4569    3.7179    1.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1470    2.5328    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7849    3.0679   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    1.4648    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6151    0.8544    1.5735 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7338    0.8485    2.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.5971    1.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8760   -0.7248   -0.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2093   -0.1899   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 31  1  0  0  0  0
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M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
   -2.9468    4.2701    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 48  1  0
M  END


  Mrv1652306202121553D          

 87 91  0  0  0  0            999 V2000
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 10  8  1  0  0  0  0
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  9 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O4/c1-17(2)18(3)9-10-19(4)22-20(32)15-29(8)26-24(35)23(34)25-27(5,6)21(33)11-12-30(25)16-31(26,30)14-13-28(22,29)7/h17,19-26,32-35H,3,9-16H2,1-2,4-8H3/t19-,20+,21+,22+,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
BITCYKVOTUANQG-APWCCZGYSA-N

> <FORMULA>
C31H52O4

> <MOLECULAR_WEIGHT>
488.753

> <EXACT_MASS>
488.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
58.309902120032746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,9S,10R,11S,12S,14S,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}]octadecane-6,9,10,14-tetrol

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.278135675

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.576485196961308

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.581461631343998

> <JCHEM_PKA_STRONGEST_BASIC>
-0.510405405128889

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
139.9788

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,9S,10R,11S,12S,14S,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}]octadecane-6,9,10,14-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.947   4.270   2.289  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.684   4.207   2.751  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.545   4.763   1.915  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.457   3.718   1.390  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.147   2.533   0.583  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.785   3.068  -0.705  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.957   1.465   0.294  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.615   0.854   1.573  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.734   0.849   2.689  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.010  -0.597   1.244  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.876  -0.725  -0.286  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.209  -0.190  -0.896  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.588  -2.173  -0.798  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.787  -3.141  -0.705  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.222  -3.236   0.661  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.408  -4.561  -1.165  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.378  -5.088  -0.334  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.060  -4.576  -2.664  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.645  -5.959  -3.289  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.704  -7.036  -2.954  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.287  -6.492  -2.781  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.618  -5.774  -4.841  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.228  -6.969  -5.516  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.716  -4.628  -5.297  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.098  -3.311  -4.633  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.117  -3.444  -3.114  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.181  -3.171  -2.402  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.960  -2.181  -2.218  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.831  -0.831  -2.928  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.503   0.401  -2.068  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.621   0.188  -0.554  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.722  -0.420  -0.047  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.310   3.613   4.106  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.247   2.501   4.596  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.211   4.714   5.166  0.00  0.00           C+0
HETATM   36  H   UNK     0      -3.792   3.898   2.857  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.175   4.704   1.320  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.006   5.495   2.519  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.937   5.341   1.069  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.028   3.344   2.245  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.190   4.239   0.759  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.937   2.069   1.184  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.383   2.304  -1.203  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.024   3.426  -1.406  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.472   3.895  -0.509  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.745   2.007  -0.245  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.499   1.442   1.848  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.187   0.390   3.417  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.027  -0.797   1.598  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.360  -1.309   1.767  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.256  -0.296  -1.981  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.398   0.862  -0.668  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.070  -0.735  -0.490  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.829  -2.574  -0.111  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.629  -2.784  -1.308  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.060  -3.731   0.665  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.277  -5.207  -0.994  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.566  -4.763   0.568  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.019  -4.318  -3.145  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.706  -6.711  -3.253  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.728  -7.259  -1.882  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.494  -7.979  -3.471  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.037  -7.451  -3.249  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.538  -5.808  -2.994  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.296  -6.682  -1.705  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.638  -5.558  -5.185  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.274  -7.096  -5.382  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.335  -4.866  -5.088  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.778  -4.524  -6.388  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.388  -2.551  -4.972  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.090  -2.993  -4.975  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.045  -2.862  -2.982  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.468  -3.805  -1.569  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.057  -0.881  -3.703  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.764  -0.647  -3.474  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.510   0.725  -2.331  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.155   1.222  -2.392  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.007  -1.324  -0.587  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.697  -0.674   1.016  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.553   0.278  -0.187  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.321   3.149   4.017  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.239   2.885   4.856  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.364   1.722   3.836  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.836   2.026   5.494  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.477   5.476   4.882  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.896   4.297   6.129  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.175   5.213   5.315  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    3   33    1                                                  
CONECT    3    4    2   38   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5    7    4    6   42                                             
CONECT    6    5   43   44   45                                             
CONECT    7   31    5    8   46                                             
CONECT    8   10    7    9   47                                             
CONECT    9    8   48                                                       
CONECT   10   11    8   49   50                                             
CONECT   11   13   12   31   10                                             
CONECT   12   11   51   52   53                                             
CONECT   13   14   28   54   11                                             
CONECT   14   16   13   15   55                                             
CONECT   15   14   56                                                       
CONECT   16   14   17   18   57                                             
CONECT   17   16   58                                                       
CONECT   18   19   59   26   16                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   63   64   65                                             
CONECT   22   23   24   19   66                                             
CONECT   23   22   67                                                       
CONECT   24   22   25   68   69                                             
CONECT   25   26   24   70   71                                             
CONECT   26   27   25   18   28                                             
CONECT   27   26   28   72   73                                             
CONECT   28   27   13   29   26                                             
CONECT   29   28   30   74   75                                             
CONECT   30   31   29   76   77                                             
CONECT   31    7   30   11   32                                             
CONECT   32   31   78   79   80                                             
CONECT   33    2   34   35   81                                             
CONECT   34   33   82   83   84                                             
CONECT   35   33   85   86   87                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
24-Methylene-5a-cycloartane-3b,6b,7b,16b-tetraol	Generator
24-Methylene-5α-cycloartane-3β,6β,7β,16β-tetraol	Generator

Chemical Formula

C₃₁H₅₂O₄

Average Mass

488.7530 Da

Monoisotopic Mass

488.38656 Da

IUPAC Name

(1S,3R,6S,8R,9S,10R,11S,12S,14S,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}]octadecane-6,9,10,14-tetrol

Traditional Name

(1S,3R,6S,8R,9S,10R,11S,12S,14S,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}]octadecane-6,9,10,14-tetrol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H52O4/c1-17(2)18(3)9-10-19(4)22-20(32)15-29(8)26-24(35)23(34)25-27(5,6)21(33)11-12-30(25)16-31(26,30)14-13-28(22,29)7/h17,19-26,32-35H,3,9-16H2,1-2,4-8H3/t19-,20+,21+,22+,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

InChI Key

BITCYKVOTUANQG-APWCCZGYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Homonoia riparia	JEOL database	Lee, I., et al, J. Nat. Prod. 75, 1312 (2012)

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
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
3-hydroxysteroid
7-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
7-alpha-hydroxysteroid
16-beta-hydroxysteroid
16-hydroxysteroid
3-beta-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	3.79	ALOGPS
logP	4.28	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.98 m³·mol⁻¹	ChemAxon
Polarizability	58.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60201372

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee I, Kim J, Kim YS, Yoo NH, Kim CS, Jo K, Kim JH, Bach TT, Kim JS: Cycloartane-type triterpenes from the leaves of Homonoia riparia with VEGF-induced angiogenesis inhibitory activity. J Nat Prod. 2012 Jul 27;75(7):1312-8. doi: 10.1021/np300224k. Epub 2012 Jun 25. [PubMed:22731844 ]
Lee, I., et al. (2012). Lee, I., et al, J. Nat. Prod. 75, 1312 (2012). J. Nat. Prod..

Showing NP-Card for 24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol (NP0036851)

MOL for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)

3D MOL for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)

3D SDF for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)

3D-SDF for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)

PDB for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)

3D PDB for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)

SMILES for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)

INCHI for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)

Structure for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)

3D Structure for NP0036851 (24-methylenecycloartane-3beta,6beta,7beta,16beta-tetraol)