NP-MRD: Showing NP-Card for 10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0147425)

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Record Information

Version

2.0

Created at

2022-09-02 03:01:35 UTC

Updated at

2022-09-02 03:01:35 UTC

NP-MRD ID

NP0147425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Description

16-Hydroxy-17-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is found in Eucalyptus camaldulensis. 16-Hydroxy-17-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171513222D          

 47 52  0  0  0  0            999 V2000
    9.6720   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3506   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    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
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  3  4  2  0  0  0  0
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  6  5  1  4  0  0  0
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  5 44  2  0  0  0  0
 44 45  1  0  0  0  0
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  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  6
  8 10  1  0
  8  9  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 23 24  1  0
 24 25  1  0
 24 26  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 24 27  1  0
 18 45  1  0
 13 15  1  0
 13 19  1  0
  7 47  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 32 88  1  0
 31 87  1  0
 27 86  1  1
 42 96  1  6
 43 97  1  0
 44 98  1  0
 44 99  1  0
 46100  1  0
 46101  1  0
 46102  1  0
 23 79  1  6
 22 77  1  0
 22 78  1  0
 21 75  1  0
 21 76  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 18 71  1  6
 17 69  1  0
 17 70  1  0
 16 67  1  0
 16 68  1  0
 15 66  1  1
 47103  1  6
  4 53  1  1
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 10 58  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 26 85  1  0
 34 89  1  0
 35 90  1  0
 37 91  1  0
M  END


  Mrv1533004171513222D          

 47 52  0  0  0  0            999 V2000
    9.6720   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470   -3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988   -2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -0.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 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  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 17 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  5 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(O)CC3(C)C(CCC4(C)C3CCC3C5C(CCC5(CCC43C)C(O)=O)C(C)=C)C2(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O7/c1-23(2)25-15-18-40(35(44)45)20-19-38(6)26(33(25)40)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-24-9-12-27(41)29(21-24)46-8/h9-10,12,14,21,25-26,28,30-31,33-34,41-42H,1,11,13,15-20,22H2,2-8H3,(H,44,45)

> <INCHI_KEY>
PQXUHCMBUXUDTO-UHFFFAOYSA-N

> <FORMULA>
C40H56O7

> <MOLECULAR_WEIGHT>
648.881

> <EXACT_MASS>
648.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.03356219495795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-hydroxy-17-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
8.137489603666666

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86772473595269

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748309145852763

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1748153004714714

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
181.99880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-17-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      18.054  -5.745   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.514  -5.769   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.724  -4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.184  -4.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.394  -3.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.854  -3.172   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.064  -1.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.814  -0.505   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.354  -0.482   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.024   0.817   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.524  -1.874   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.404   0.747   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.655  -0.599   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.824   3.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.074   2.045   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.284   3.367   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.575  -0.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.545   1.975   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.534   2.022   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.350   3.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.469   3.207   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.998   3.022   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.864   4.623   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.425  -2.008   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.554  -3.056   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.047  -2.462   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.724   3.655   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.987   2.951   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.144  -1.803   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.684  -1.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.474  -3.102   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.014  -3.078   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   33                                             
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31   35                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   20   25   34                                             
CONECT   34   33                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   27   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   17   11   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    5   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
16-Hydroxy-17-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylate	Generator
16-Hydroxy-17-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylate	Generator

Chemical Formula

C₄₀H₅₆O₇

Average Mass

648.8810 Da

Monoisotopic Mass

648.40260 Da

IUPAC Name

16-hydroxy-17-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

Traditional Name

16-hydroxy-17-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(O)CC3(C)C(CCC4(C)C3CCC3C5C(CCC5(CCC43C)C(O)=O)C(C)=C)C2(C)C)=CC=C1O

InChI Identifier

InChI=1S/C40H56O7/c1-23(2)25-15-18-40(35(44)45)20-19-38(6)26(33(25)40)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-24-9-12-27(41)29(21-24)46-8/h9-10,12,14,21,25-26,28,30-31,33-34,41-42H,1,11,13,15-20,22H2,2-8H3,(H,44,45)

InChI Key

PQXUHCMBUXUDTO-UHFFFAOYSA-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

Species Name	Source	Reference
Eucalyptus camaldulensis	LOTUS Database	35616633

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
18-oxosteroid
18-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Styrene
Phenol ether
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Carboxylic acid
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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
logP	6.15	ALOGPS
logP	8.14	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	182 m³·mol⁻¹	ChemAxon
Polarizability	75.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0147425)

MOL for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D MOL for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D SDF for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D-SDF for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

PDB for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D PDB for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

SMILES for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

INCHI for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

Structure for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D Structure for NP0147425 (10-hydroxy-9-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)