NP-MRD: Showing NP-Card for (1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate (NP0330924)

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Record Information

Version

2.0

Created at

2022-09-12 16:44:47 UTC

Updated at

2022-09-12 16:44:47 UTC

NP-MRD ID

NP0330924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate is found in Daphne genkwa. (1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate was first documented in 1983 (PMID: 6644588). Based on a literature review a significant number of articles have been published on Pimelea factor P2 (PMID: 11783587) (PMID: 9542174) (PMID: 6736968) (PMID: 6631438) (PMID: 6821889).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218442D          

 46 53  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 17 71  1  0
 16 68  1  0
 16 69  1  0
 15 66  1  0
 15 67  1  0
 14 64  1  0
 14 65  1  0
 13 62  1  0
 13 63  1  0
 12 60  1  0
 12 61  1  0
 11 58  1  0
 11 59  1  0
 43 95  1  1
 42 94  1  6
 41 93  1  1
 38 90  1  0
 38 91  1  0
 39 92  1  0
 35 88  1  1
 36 89  1  0
  6 54  1  6
  7 55  1  0
  7 56  1  0
  7 57  1  0
  5 52  1  0
  5 53  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309122218442D          

 46 53  0  0  1  0            999 V2000
    2.9585    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -0.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7360   -0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    0.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8714    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8642   -0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.9257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7432    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    1.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2674    1.9376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7195    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.9570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1210    2.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    3.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    5.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    5.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    4.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9419    2.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042    1.0131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9824    1.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.2977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5371    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430    0.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744   -0.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -0.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5794   -0.9733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1760   -1.6788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4241   -2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    0.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0916   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 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
 13 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
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 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
 27 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 41 40  1  1  0  0  0
 37 41  1  0  0  0  0
 42 41  1  1  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  1  0  0  0
 10 44  1  0  0  0  0
 45 33  1  6  0  0  0
 20 45  1  0  0  0  0
  8 45  1  0  0  0  0
 10 46  1  0  0  0  0
  4 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)[C@H]3[C@H]1[C@@H](C)CCCCCCCC14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@]3(O1)[C@H](C)C[C@@]5(O4)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,23-,25-,26+,27+,28-,29+,30-,32+,33+,34-,35?,36+,37+/m0/s1

> <INCHI_KEY>
IAPHKDDUYAWCMB-BLZWUUDBSA-N

> <FORMULA>
C37H50O9

> <MOLECULAR_WEIGHT>
638.798

> <EXACT_MASS>
638.34548319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.32742926447484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.0^{1,6}.0^{7,9}.0^{11,25}]heptacosan-12-yl benzoate

> <JCHEM_LOGP>
5.708436989999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.575910413086486

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.289370872293357

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149410969622333

> <JCHEM_POLAR_SURFACE_AREA>
127.21000000000002

> <JCHEM_REFRACTIVITY>
166.8802

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.0^{1,6}.0^{7,9}.0^{11,25}]heptacosan-12-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       5.523   0.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.863   0.167   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.027   1.342   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.196  -1.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.841  -0.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.131   0.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.093   1.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.948  -0.545   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.346  -1.101   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.094  -2.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.447  -3.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.990  -2.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.413  -2.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.066  -0.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.981   0.315   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.469   1.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.834   2.507   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.169   1.728   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.254   0.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.674   2.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.099   3.617   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.076   4.868   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.645   3.653   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.693   5.359   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.886   6.702   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.346   6.676   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.633   8.049   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.840   9.369   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.587  10.716   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.127  10.742   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.920   9.422   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.173   8.075   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.172   2.168   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.225   3.873   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.714   1.891   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.167   2.767   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.489   0.556   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.203   0.907   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.707   0.306   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.526  -0.583   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.021  -0.911   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.548  -1.817   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.795  -3.134   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.392  -3.917   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.959   1.164   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.771  -1.808   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   43   46                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   42   45                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   44   46                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   45                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   23   34   35   45                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40   41                                             
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41    8   43                                                  
CONECT   43   42    4   44                                                  
CONECT   44   43   10                                                       
CONECT   45   33   20    8                                                  
CONECT   46   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀O₉

Average Mass

638.7980 Da

Monoisotopic Mass

638.34548 Da

IUPAC Name

(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.0^{1,6}.0^{7,9}.0^{11,25}]heptacosan-12-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)[C@H]3[C@H]1[C@@H](C)CCCCCCCC14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@]3(O1)[C@H](C)C[C@@]5(O4)C(C)=C

InChI Identifier

InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,23-,25-,26+,27+,28-,29+,30-,32+,33+,34-,35?,36+,37+/m0/s1

InChI Key

IAPHKDDUYAWCMB-BLZWUUDBSA-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 genkwa	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	5.71	ChemAxon
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	166.88 m³·mol⁻¹	ChemAxon
Polarizability	69.33 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

C00003469

Chemspider ID

23326810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu ZH, Qin GW, Xu RS: A new bicoumarin from Stellera chamaejasme L. J Asian Nat Prod Res. 2001;3(4):335-40. doi: 10.1080/10286020108040373. [PubMed:11783587 ]
Abe F, Iwase Y, Yamauchi T, Kinjo K, Yaga S, Ishii M, Iwahana M: Minor daphnane-type diterpenoids from Wikstroemia retusa. Phytochemistry. 1998 Mar;47(5):833-7. doi: 10.1016/s0031-9422(97)00529-3. [PubMed:9542174 ]
Borris RP, Cordell GA: Studies of the Thymelaeaceae II. Antineoplastic principles of Gnidia kraussiana. J Nat Prod. 1984 Mar-Apr;47(2):270-8. doi: 10.1021/np50032a006. [PubMed:6736968 ]
Badawi MM, Handa SS, Kinghorn AD, Cordell GA, Farnsworth NR: Plant anticancer agents XXVII: Antileukemic and cytotoxic constituents of Dirca occidentalis (Thymelaeaceae). J Pharm Sci. 1983 Nov;72(11):1285-7. doi: 10.1002/jps.2600721112. [PubMed:6644588 ]
Pettit GR, Zou JC, Goswami A, Cragg GM, Schmidt JM: Antineoplastic agents, 88. Pimelea prostrata. J Nat Prod. 1983 Jul-Aug;46(4):563-8. doi: 10.1021/np50028a024. [PubMed:6631438 ]
Schmidt R, Adolf W, Marston A, Roeser H, Sorg B, Fujiki H, Sugimura T, Moore RE, Hecker E: Inhibition of specific binding of [3H]phorbol-12,13-dipropionate to an epidermal fraction by certain irritants and irritant promoters of mouse skin. Carcinogenesis. 1983;4(1):77-81. doi: 10.1093/carcin/4.1.77. [PubMed:6821889 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate (NP0330924)

MOL for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D MOL for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D SDF for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D-SDF for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

PDB for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D PDB for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

SMILES for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

INCHI for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

Structure for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D Structure for NP0330924 ((1r,2r,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15s,25r)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)