NP-MRD: Showing NP-Card for 17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one (NP0275829)

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Record Information

Version

2.0

Created at

2022-09-08 23:42:19 UTC

Updated at

2022-09-08 23:42:19 UTC

NP-MRD ID

NP0275829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one

Description

17-Hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]Pentacosan-25-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one is found in Caulophyllum thalictroides. 17-Hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]Pentacosan-25-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261505182D          

 45 52  0  0  0  0            999 V2000
    2.2533   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    1.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.0088    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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 34 35  1  0  0  0  0
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M  END

     RDKit          3D

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 33 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
 44 97  1  6
 45 98  1  0
 45 99  1  0
 11 56  1  6
 13 57  1  6
 14 58  1  1
 38 87  1  0
 38 88  1  0
 38 89  1  0
 36 85  1  0
 36 86  1  0
 35 83  1  0
 35 84  1  0
 24 73  1  6
 26 74  1  6
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
 31 79  1  6
 32 80  1  0
 33 81  1  1
 34 82  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 19 66  1  1
 18 64  1  0
 18 65  1  0
 17 62  1  0
 17 63  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  6
 43 96  1  0
M  END


  Mrv1533004261505182D          

 45 52  0  0  0  0            999 V2000
    2.2533   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    1.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169    1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -1.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2681   -1.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791   -1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762   -3.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262   -3.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.8311    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC23C(C1)C1(OC2=O)C2OC2C2C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC2(C)C1(C)CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O10/c1-29(2)11-12-34-19(13-29)35(45-28(34)41)26-24(44-26)25-30(3)9-8-21(43-27-23(40)22(39)17(37)15-42-27)31(4,16-36)18(30)7-10-32(25,5)33(35,6)14-20(34)38/h17-27,36-40H,7-16H2,1-6H3

> <INCHI_KEY>
KPDWRBIMRAFVNS-UHFFFAOYSA-N

> <FORMULA>
C35H54O10

> <MOLECULAR_WEIGHT>
634.807

> <EXACT_MASS>
634.371697939

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.25687137065793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.0213051653333327

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.35744826038545

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.24263804063786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857244995316144

> <JCHEM_POLAR_SURFACE_AREA>
158.44

> <JCHEM_REFRACTIVITY>
159.6103

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       4.206  -3.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.263  -2.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.228  -3.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.960  -1.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.021   0.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.383   0.791   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.265   2.149   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.559   3.518   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.860   2.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.509   0.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.353   1.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.066   0.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.229   2.126   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.839   1.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.379   1.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.146   0.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.686   0.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.422   2.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.134   1.108   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.405   2.624   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.453  -0.751   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.681  -2.083   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.141  -2.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.373  -0.744   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.601  -2.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.833  -0.741   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.073  -2.093   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.308  -3.429   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.533  -2.098   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.613  -0.786   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.043  -1.846   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.885  -0.746   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.421  -1.223   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.686  -0.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.626  -1.569   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.993  -0.754   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.761  -2.089   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.301  -2.092   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.068  -3.428   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.295  -4.760   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.062  -6.095   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.755  -4.757   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.982  -6.089   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.988  -3.421   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.448  -3.418   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   35                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32   34                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   26                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   19   21                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   17   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   12   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27   30                                                  
CONECT   30   29   10   31   34                                             
CONECT   31   30   32                                                       
CONECT   32   31    6   33                                                  
CONECT   33   32                                                            
CONECT   34   30    6   35                                                  
CONECT   35   34    2                                                       
CONECT   36   21   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₀

Average Mass

634.8070 Da

Monoisotopic Mass

634.37170 Da

IUPAC Name

17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one

Traditional Name

17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one

CAS Registry Number

Not Available

SMILES

CC1(C)CCC23C(C1)C1(OC2=O)C2OC2C2C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC2(C)C1(C)CC3O

InChI Identifier

InChI=1S/C35H54O10/c1-29(2)11-12-34-19(13-29)35(45-28(34)41)26-24(44-26)25-30(3)9-8-21(43-27-23(40)22(39)17(37)15-42-27)31(4,16-36)18(30)7-10-32(25,5)33(35,6)14-20(34)38/h17-27,36-40H,7-16H2,1-6H3

InChI Key

KPDWRBIMRAFVNS-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
Caulophyllum thalictroides	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
Glycosyl compound
O-glycosyl compound
Caprolactone
Oxepane
Gamma butyrolactone
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.25	ALOGPS
logP	2.02	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	159.61 m³·mol⁻¹	ChemAxon
Polarizability	70.26 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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 17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one (NP0275829)

MOL for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)

3D MOL for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)

3D SDF for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)

3D-SDF for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)

PDB for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)

3D PDB for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)

SMILES for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)

INCHI for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)

Structure for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)

3D Structure for NP0275829 (17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-25-one)