NP-MRD: Showing NP-Card for methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol (NP0043347)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:46:48 UTC

Updated at

2021-06-30 00:18:58 UTC

NP-MRD ID

NP0043347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol

Provided By

JEOL Database JEOL Logo

Description

methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol is found in Zygogynum calothyrsum. It was first documented in 2013 (Devkota, K. P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306222119172D          

 34 37  0  0  1  0            999 V2000
    1.7756   -2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5556   -1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1210   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.9870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7310   -1.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0050   -3.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.4824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5249   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2102   -3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -4.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -4.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -5.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -6.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -7.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -8.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -4.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
  3 16  1  6  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 24 34  2  0  0  0  0
M  END


  Mrv1652306222119172D          

 34 37  0  0  1  0            999 V2000
    1.7756   -2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5556   -1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1210   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.9870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7310   -1.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0050   -3.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.4824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5249   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2102   -3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -4.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -4.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -5.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -6.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -7.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -8.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -4.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
  3 16  1  6  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 24 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0043347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H](OC)O[C@H](OC)C1=CC[C@@]1([H])C(C)(C)CC[C@@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O6/c1-25(2)15-14-20(31-21(28)13-8-16-6-9-17(27)10-7-16)26(3)19(25)12-11-18-22(26)24(30-5)32-23(18)29-4/h6-11,13,19-20,22-24,27H,12,14-15H2,1-5H3/b13-8+/t19-,20+,22+,23-,24-,26+/m0/s1

> <INCHI_KEY>
FZYIOYOCNWGODI-OZZADFGQSA-N

> <FORMULA>
C26H34O6

> <MOLECULAR_WEIGHT>
442.552

> <EXACT_MASS>
442.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.02341387049402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,5aS,9R,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.187609907000001

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39861422339927

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8980616651495112

> <JCHEM_POLAR_SURFACE_AREA>
74.22

> <JCHEM_REFRACTIVITY>
122.34679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5aS,9R,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1H,3H,5H,5aH,7H,8H,9H,9bH-naphtho[1,2-c]furan-9-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       3.314  -5.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.042  -3.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.770  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.959  -0.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.420  -1.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.692  -2.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.503  -3.709   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       3.231  -2.352   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       1.509  -4.885   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.876  -6.381   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.764  -7.446   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.083  -4.303   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.196  -2.767   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.980  -1.773   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.429  -2.294   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       5.582  -3.613   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       6.310  -2.256   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.995  -0.748   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.740  -1.684   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.121  -3.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.393  -4.922   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.854  -4.970   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.126  -6.327   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.937  -7.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.209  -8.993   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.020 -10.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.292 -11.659   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.104 -12.968   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.376 -14.325   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.836 -14.373   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.108 -15.730   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.025 -13.064   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.753 -11.707   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.476  -7.588   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   22                                             
CONECT    3    2    4   16   17                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    3                                                            
CONECT   17    3   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₆

Average Mass

442.5520 Da

Monoisotopic Mass

442.23554 Da

IUPAC Name

(1S,3S,5aS,9R,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(1S,3S,5aS,9R,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1H,3H,5H,5aH,7H,8H,9H,9bH-naphtho[1,2-c]furan-9-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(OC([H])([H])[H])O[C@]([H])(OC([H])([H])[H])[C@]4([H])[C@@]23C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C26H34O6/c1-25(2)15-14-20(31-21(28)13-8-16-6-9-17(27)10-7-16)26(3)19(25)12-11-18-22(26)24(30-5)32-23(18)29-4/h6-11,13,19-20,22-24,27H,12,14-15H2,1-5H3/b13-8+/t19-,20+,22+,23-,24-,26+/m0/s1

InChI Key

FZYIOYOCNWGODI-OZZADFGQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Zygogynum calothyrsum	JEOL database	Devkota, K. P., et al, J. Nat. Prod. 76, 710 (2013)

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	4.86	ALOGPS
logP	5.19	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.35 m³·mol⁻¹	ChemAxon
Polarizability	49.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Devkota, K. P., et al. (2013). Devkota, K. P., et al, J. Nat. Prod. 76, 710 (2013). J. Nat. Prod..

Showing NP-Card for methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol (NP0043347)

MOL for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)

3D MOL for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)

3D SDF for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)

3D-SDF for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)

PDB for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)

3D PDB for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)

SMILES for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)

INCHI for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)

Structure for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)

3D Structure for NP0043347 (methyl ether of 1beta-p-hydroxy-E-cinnamoyl-12alpha-methoxydrimeninol)