NP-MRD: Showing NP-Card for 8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate (NP0309922)

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Record Information

Version

2.0

Created at

2022-09-11 04:50:33 UTC

Updated at

2022-09-11 04:50:33 UTC

NP-MRD ID

NP0309922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate

Description

4-Hydroxy-6-(hydroxymethyl)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-15-en-5-yl 3,4-dihydroxybenzoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate is found in Salvia santolinifolia. 4-Hydroxy-6-(hydroxymethyl)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-15-en-5-yl 3,4-dihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513172D          

 45 50  0  0  0  0            999 V2000
   -2.3886   -2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -2.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5309   -4.2774    0.0000 C   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
  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 14 44  1  0  0  0  0
 19 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  1
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  6
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  1
 23 79  1  0
 24 80  1  6
 29 81  1  0
 30 82  1  0
 32 83  1  0
 34 84  1  0
 35 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  6
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
M  END


  Mrv1533004241513172D          

 45 50  0  0  0  0            999 V2000
   -2.3886   -2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -2.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5903   -3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   -3.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585   -3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3388   -4.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2464   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   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
  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 14 44  1  0  0  0  0
 19 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1=CCC1C3(C)CC(O)C(OC(=O)C4=CC=C(O)C(O)=C4)C(C)(CO)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O8/c1-32(2,43)29-14-17-37(7,45-29)23-12-15-35(5)22(23)9-11-28-33(3)19-26(41)30(34(4,20-38)27(33)13-16-36(28,35)6)44-31(42)21-8-10-24(39)25(40)18-21/h8-10,18,23,26-30,38-41,43H,11-17,19-20H2,1-7H3

> <INCHI_KEY>
RZOAREWXSNRLMO-UHFFFAOYSA-N

> <FORMULA>
C37H54O8

> <MOLECULAR_WEIGHT>
626.831

> <EXACT_MASS>
626.381868699

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.85949196257994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-6-(hydroxymethyl)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-15-en-5-yl 3,4-dihydroxybenzoate

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
4.988882324

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.15598835002634

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.55609672682595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7881788702123176

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
172.25090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6-(hydroxymethyl)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-15-en-5-yl 3,4-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.459  -5.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.073  -4.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.401  -6.071   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.745  -3.300   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.687  -4.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.416  -2.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.109  -2.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.089  -2.860   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.329  -4.740   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.315  -3.568   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.831  -3.839   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.870  -5.559   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.863  -4.381   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.379  -4.652   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.902  -6.101   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.418  -6.372   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.909  -7.278   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.432  -8.727   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.393  -7.007   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.181  -9.684   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8    5                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   44                                             
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21   22   41                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   25   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   20   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   14   19   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-6-(hydroxymethyl)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0,.0,]heptadec-15-en-5-yl 3,4-dihydroxybenzoic acid	Generator
4-Hydroxy-6-(hydroxymethyl)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-15-en-5-yl 3,4-dihydroxybenzoic acid	Generator

Chemical Formula

C₃₇H₅₄O₈

Average Mass

626.8310 Da

Monoisotopic Mass

626.38187 Da

IUPAC Name

4-hydroxy-6-(hydroxymethyl)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-15-en-5-yl 3,4-dihydroxybenzoate

Traditional Name

4-hydroxy-6-(hydroxymethyl)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-15-en-5-yl 3,4-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1=CCC1C3(C)CC(O)C(OC(=O)C4=CC=C(O)C(O)=C4)C(C)(CO)C3CCC21C

InChI Identifier

InChI=1S/C37H54O8/c1-32(2,43)29-14-17-37(7,45-29)23-12-15-35(5)22(23)9-11-28-33(3)19-26(41)30(34(4,20-38)27(33)13-16-36(28,35)6)44-31(42)21-8-10-24(39)25(40)18-21/h8-10,18,23,26-30,38-41,43H,11-17,19-20H2,1-7H3

InChI Key

RZOAREWXSNRLMO-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
Salvia santolinifolia	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
Hydroxysteroid
2-hydroxysteroid
12-hydroxysteroid
Steroid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.72	ALOGPS
logP	4.99	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	172.25 m³·mol⁻¹	ChemAxon
Polarizability	70.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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 8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate (NP0309922)

MOL for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)

3D MOL for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)

3D SDF for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)

3D-SDF for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)

PDB for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)

3D PDB for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)

SMILES for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)

INCHI for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)

Structure for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)

3D Structure for NP0309922 (8-hydroxy-6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl 3,4-dihydroxybenzoate)