NP-MRD: Showing NP-Card for 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate (NP0207267)

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Record Information

Version

2.0

Created at

2022-09-05 03:48:48 UTC

Updated at

2022-09-05 03:48:48 UTC

NP-MRD ID

NP0207267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate

Description

6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-17-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate is found in Daphne acutiloba and Thymelaea hirsuta. 6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-17-yl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508522D          

 46 53  0  0  0  0            999 V2000
    2.4293    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8304   -3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241508522D          

 46 53  0  0  0  0            999 V2000
    2.4293    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6401   -1.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -4.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -4.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -5.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    1.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    0.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -1.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -2.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    0.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    2.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -1.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.4129    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  3 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
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  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
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 36  1  0  0  0  0
  2 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(OC(=O)C=CC2=CC=CC=C2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)C1=CC=CC=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3

> <INCHI_KEY>
OTTFLYUONKAFGT-UHFFFAOYSA-N

> <FORMULA>
C36H36O10

> <MOLECULAR_WEIGHT>
628.674

> <EXACT_MASS>
628.230847359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.87429143524585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.335955074333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.327888189956163

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.64635001670891

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1497130859472193

> <JCHEM_POLAR_SURFACE_AREA>
144.28

> <JCHEM_REFRACTIVITY>
163.38829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate

> <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       4.535   0.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.971  -0.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.604  -1.449   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.061  -3.712   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.849  -5.422   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.550  -6.324   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.600  -6.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.087  -8.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.573  -8.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.063 -10.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.451 -10.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.454  -9.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.943  -7.711   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.570  -7.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.778  -0.054   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.169  -0.099   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.032   1.417   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.987   2.551   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.454   1.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.849   1.820   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.371   1.588   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.911   1.585   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.139   0.253   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.854   0.139   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.217   1.008   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.573  -1.180   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.028  -1.886   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.101  -1.631   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.580  -2.494   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.830  -0.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.610  -1.701   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.315  -3.260   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.020  -4.258   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.666  -3.108   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.480  -4.709   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.718   0.775   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.141   0.582   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.826   2.736   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.366   2.708   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.160   4.027   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.415   5.375   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.875   5.403   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.081   4.084   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.503  -1.836   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.187  -3.238   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.011  -2.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3   16   19   44                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   37   38                                             
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   23                                                       
CONECT   23   22   21   24   26                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   28   35                                                  
CONECT   35   34                                                            
CONECT   36   30    2   20   37                                             
CONECT   37   36   17                                                       
CONECT   38   17   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   15   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Value	Source
6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0,.0,.0,.0,]nonadec-3-en-17-yl 3-phenylprop-2-enoic acid	Generator
6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₀

Average Mass

628.6740 Da

Monoisotopic Mass

628.23085 Da

IUPAC Name

6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate

Traditional Name

6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1C(OC(=O)C=CC2=CC=CC=C2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)C1=CC=CC=C1)C(C)=C

InChI Identifier

InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3

InChI Key

OTTFLYUONKAFGT-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
Daphne acutiloba	LOTUS Database	35616633
Thymelaea hirsuta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
1,3-dioxepane
Carboxylic acid orthoester
Dioxepane
Fatty acid ester
Ortho ester
Meta-dioxane
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Meta-dioxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Orthocarboxylic acid derivative
Ketone
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Primary alcohol
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	2.98	ALOGPS
logP	4.34	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.39 m³·mol⁻¹	ChemAxon
Polarizability	64.87 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	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

5462

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate (NP0207267)

MOL for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)

3D MOL for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)

3D SDF for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)

3D-SDF for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)

PDB for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)

3D PDB for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)

SMILES for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)

INCHI for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)

Structure for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)

3D Structure for NP0207267 (6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl 3-phenylprop-2-enoate)