NP-MRD: Showing NP-Card for Eryvarinol B (NP0001500)

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Record Information

Version

1.0

Created at

2020-08-18 05:46:01 UTC

Updated at

2021-08-10 02:54:47 UTC

NP-MRD ID

NP0001500

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eryvarinol B

Description

1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. Eryvarinol B is found in Erythrina variegata. Based on a literature review very few articles have been published on 1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004161501502D          

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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

NP0001500
     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161501502D          

 39 41  0  0  0  0            999 V2000
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  3  4  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  2  0  0  0  0
 17 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)OC(CC1=CC=C(O)C(CC=C(C)C)=C1)C(O)C1=CC=C(O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O9/c1-17(2)6-8-19-12-18(7-11-23(19)32)13-27(28(33)22-10-9-21(31)16-24(22)36-3)39-30(35)20-14-25(37-4)29(34)26(15-20)38-5/h6-7,9-12,14-16,27-28,31-34H,8,13H2,1-5H3

> <INCHI_KEY>
GEPYENNZEVKGNW-UHFFFAOYSA-N

> <FORMULA>
C30H34O9

> <MOLECULAR_WEIGHT>
538.593

> <EXACT_MASS>
538.220282675

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.97023619440168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.488619584999999

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.125494922781884

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.339442001916803

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5745011860316787

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
147.2713

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001500
     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
    0.4429   -3.9652   -2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.9936   -1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -3.0207   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -4.0060   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -4.0190    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -5.0013    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -3.0734    1.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -2.0629    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -2.0504    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.0458   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -0.6865   -1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.1557    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    1.2011    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    0.8277    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    0.9835    2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.6641    2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.1625    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -0.1546    1.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.0060    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -0.5148   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828    0.5498   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    0.3154   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260   -1.0009   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    1.4238   -1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.3406   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.7838    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.9103    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.4835    2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    1.5337    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    1.6790    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789    2.2693    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9417    2.3879    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072    1.9020    3.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.7187   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975    3.3142   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    2.6001   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942    3.0787   -2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639    2.9271   -3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    2.0037   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -4.9924   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -3.8206   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -3.9078   -3.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -4.7648   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   -4.8362    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -3.0700    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -1.3489    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -1.6186   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -0.2981   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.1201    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.5361   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    2.1195    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.3719    2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.7743    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.0492    2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -0.7832   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.4161   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.5342   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243   -1.0128   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -1.1752    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -1.8252   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    2.3757   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    1.5594   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136    1.1681   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    0.1968   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294    1.3224    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6614    2.2605    3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7379    0.7920    3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972    2.2710    3.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1800    3.6607   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    1.8296   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    3.4588   -2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    3.2760   -4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    1.9053   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 12 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
  9  3  1  0
 25 14  1  0
 39 29  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 30 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   17                                                       
CONECT   29   15   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    NP0001500
HETATM    1  C1  UNL     1       0.443  -3.965  -2.831  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.020  -2.994  -1.905  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.480  -3.021  -0.590  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.350  -4.006  -0.210  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.797  -4.019   1.100  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.684  -5.001   1.538  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.381  -3.073   1.990  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.496  -2.063   1.622  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.055  -2.050   0.325  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.891  -1.046  -0.151  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.687  -0.687  -1.487  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.083   0.156   0.738  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.026   1.201   0.589  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.349   0.828   0.887  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.838   0.983   2.175  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.115   0.664   2.499  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.955   0.162   1.492  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.251  -0.155   1.849  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.482   0.006   0.223  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.350  -0.515  -0.856  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.283   0.550  -1.297  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.581   0.315  -1.332  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.126  -1.001  -0.939  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.499   1.424  -1.783  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.173   0.341  -0.080  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.289   0.784   0.212  1.00  0.00           O  
HETATM   27  C22 UNL     1      -3.357   0.910   1.079  1.00  0.00           C  
HETATM   28  O6  UNL     1      -3.232   0.483   2.249  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.614   1.534   0.637  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.698   1.679   1.455  1.00  0.00           C  
HETATM   31  C25 UNL     1      -6.879   2.269   1.040  1.00  0.00           C  
HETATM   32  O7  UNL     1      -7.942   2.388   1.912  1.00  0.00           O  
HETATM   33  C26 UNL     1      -7.807   1.902   3.225  1.00  0.00           C  
HETATM   34  C27 UNL     1      -6.928   2.719  -0.262  1.00  0.00           C  
HETATM   35  O8  UNL     1      -8.097   3.314  -0.709  1.00  0.00           O  
HETATM   36  C28 UNL     1      -5.864   2.600  -1.139  1.00  0.00           C  
HETATM   37  O9  UNL     1      -5.994   3.079  -2.435  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.864   2.927  -3.282  1.00  0.00           C  
HETATM   39  C30 UNL     1      -4.726   2.004  -0.655  1.00  0.00           C  
HETATM   40  H1  UNL     1       0.316  -4.992  -2.431  1.00  0.00           H  
HETATM   41  H2  UNL     1       1.534  -3.821  -3.055  1.00  0.00           H  
HETATM   42  H3  UNL     1      -0.089  -3.908  -3.787  1.00  0.00           H  
HETATM   43  H4  UNL     1       1.689  -4.765  -0.908  1.00  0.00           H  
HETATM   44  H5  UNL     1       3.684  -4.836   1.467  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.723  -3.070   3.025  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.197  -1.349   2.380  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.898  -1.619  -0.203  1.00  0.00           H  
HETATM   48  H9  UNL     1      -1.499  -0.298  -1.889  1.00  0.00           H  
HETATM   49  H10 UNL     1      -1.236  -0.120   1.778  1.00  0.00           H  
HETATM   50  H11 UNL     1      -0.051   1.536  -0.492  1.00  0.00           H  
HETATM   51  H12 UNL     1      -0.254   2.119   1.198  1.00  0.00           H  
HETATM   52  H13 UNL     1       1.202   1.372   2.970  1.00  0.00           H  
HETATM   53  H14 UNL     1       3.525   0.774   3.494  1.00  0.00           H  
HETATM   54  H15 UNL     1       5.622  -0.049   2.775  1.00  0.00           H  
HETATM   55  H16 UNL     1       3.725  -0.783  -1.716  1.00  0.00           H  
HETATM   56  H17 UNL     1       4.919  -1.416  -0.506  1.00  0.00           H  
HETATM   57  H18 UNL     1       4.925   1.534  -1.596  1.00  0.00           H  
HETATM   58  H19 UNL     1       8.224  -1.013  -1.219  1.00  0.00           H  
HETATM   59  H20 UNL     1       7.072  -1.175   0.146  1.00  0.00           H  
HETATM   60  H21 UNL     1       6.635  -1.825  -1.496  1.00  0.00           H  
HETATM   61  H22 UNL     1       7.191   2.376  -1.317  1.00  0.00           H  
HETATM   62  H23 UNL     1       7.455   1.559  -2.873  1.00  0.00           H  
HETATM   63  H24 UNL     1       8.514   1.168  -1.459  1.00  0.00           H  
HETATM   64  H25 UNL     1       1.845   0.197  -1.123  1.00  0.00           H  
HETATM   65  H26 UNL     1      -5.629   1.322   2.457  1.00  0.00           H  
HETATM   66  H27 UNL     1      -8.661   2.261   3.870  1.00  0.00           H  
HETATM   67  H28 UNL     1      -7.738   0.792   3.220  1.00  0.00           H  
HETATM   68  H29 UNL     1      -6.897   2.271   3.742  1.00  0.00           H  
HETATM   69  H30 UNL     1      -8.180   3.661  -1.659  1.00  0.00           H  
HETATM   70  H31 UNL     1      -4.604   1.830  -3.254  1.00  0.00           H  
HETATM   71  H32 UNL     1      -4.040   3.459  -2.781  1.00  0.00           H  
HETATM   72  H33 UNL     1      -5.068   3.276  -4.309  1.00  0.00           H  
HETATM   73  H34 UNL     1      -3.880   1.905  -1.340  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   43
CONECT    5    6    7    7
CONECT    6   44
CONECT    7    8   45
CONECT    8    9    9   46
CONECT    9   10
CONECT   10   11   12   47
CONECT   11   48
CONECT   12   13   26   49
CONECT   13   14   50   51
CONECT   14   15   15   25
CONECT   15   16   52
CONECT   16   17   17   53
CONECT   17   18   19
CONECT   18   54
CONECT   19   20   25   25
CONECT   20   21   55   56
CONECT   21   22   22   57
CONECT   22   23   24
CONECT   23   58   59   60
CONECT   24   61   62   63
CONECT   25   64
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   39
CONECT   30   31   65
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   66   67   68
CONECT   34   35   36
CONECT   35   69
CONECT   36   37   39   39
CONECT   37   38
CONECT   38   70   71   72
CONECT   39   73
END

NP0001500
     RDKit          3D

73 75  0  0  0  0  0  0  0  0999 V2000
    0.4429   -3.9652   -2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.9936   -1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -3.0207   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -4.0060   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -4.0190    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -5.0013    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -3.0734    1.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -2.0629    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -2.0504    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.0458   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -0.6865   -1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.1557    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    1.2011    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    0.8277    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    0.9835    2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.6641    2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.1625    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -0.1546    1.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.0060    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -0.5148   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828    0.5498   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    0.3154   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260   -1.0009   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    1.4238   -1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.3406   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.7838    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.9103    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.4835    2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    1.5337    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    1.6790    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789    2.2693    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9417    2.3879    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072    1.9020    3.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.7187   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975    3.3142   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    2.6001   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942    3.0787   -2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639    2.9271   -3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    2.0037   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -4.9924   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -3.8206   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -3.9078   -3.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -4.7648   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   -4.8362    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -3.0700    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -1.3489    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -1.6186   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -0.2981   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.1201    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.5361   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    2.1195    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.3719    2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.7743    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.0492    2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -0.7832   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.4161   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.5342   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243   -1.0128   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -1.1752    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -1.8252   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    2.3757   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    1.5594   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136    1.1681   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    0.1968   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294    1.3224    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6614    2.2605    3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7379    0.7920    3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972    2.2710    3.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1800    3.6607   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    1.8296   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    3.4588   -2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    3.2760   -4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    1.9053   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 12 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
  9  3  1  0
 25 14  1  0
 39 29  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 30 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
M  END

View in JSmol

Synonyms

Value	Source
1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₀H₃₄O₉

Average Mass

538.5930 Da

Monoisotopic Mass

538.22028 Da

IUPAC Name

1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)OC(CC1=CC=C(O)C(CC=C(C)C)=C1)C(O)C1=CC=C(O)C=C1OC

InChI Identifier

InChI=1S/C30H34O9/c1-17(2)6-8-19-12-18(7-11-23(19)32)13-27(28(33)22-10-9-21(31)16-24(22)36-3)39-30(35)20-14-25(37-4)29(34)26(15-20)38-5/h6-7,9-12,14-16,27-28,31-34H,8,13H2,1-5H3

InChI Key

GEPYENNZEVKGNW-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz MHz, Acetone, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz, Acetone, simulated)	Rgf8b			2020-08-18	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Erythrina variegata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.14	ALOGPS
logP	5.49	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147.27 m³·mol⁻¹	ChemAxon
Polarizability	56.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

Not Available

Showing NP-Card for Eryvarinol B (NP0001500)

MOL for NP0001500 (Eryvarinol B)

3D MOL for NP0001500 (Eryvarinol B)

3D SDF for NP0001500 (Eryvarinol B)

3D-SDF for NP0001500 (Eryvarinol B)

PDB for NP0001500 (Eryvarinol B)

3D PDB for NP0001500 (Eryvarinol B)

SMILES for NP0001500 (Eryvarinol B)

INCHI for NP0001500 (Eryvarinol B)

Structure for NP0001500 (Eryvarinol B)

3D Structure for NP0001500 (Eryvarinol B)