NP-MRD: Showing NP-Card for tulsinol E (NP0038076)

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Record Information

Version

2.0

Created at

2021-06-20 20:51:49 UTC

Updated at

2021-06-30 00:10:40 UTC

NP-MRD ID

NP0038076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tulsinol E

Provided By

JEOL Database JEOL Logo

Description

tulsinol E is found in Tulsi (Ocimum sanctum L.). tulsinol E was first documented in 2009 (Suzuki, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122513D          

 92 95  0  0  0  0            999 V2000
    3.6914    2.7659   -6.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.7047   -6.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.9787   -5.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0598    1.4867   -3.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    1.0012   -2.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.4788   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    2.4366   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.9342    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1637    0.9098    1.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122513D          

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M  END
> <DATABASE_ID>
NP0038076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])=C([H])[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])=C([H])[H])C([H])([H])OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O8/c1-8-11-27-14-19-32(36(22-27)43-5)46-26-39(47-33-20-15-28(12-9-2)23-37(33)44-6)40(30-17-18-31(41)35(25-30)42-4)48-34-21-16-29(13-10-3)24-38(34)45-7/h8-10,14-25,39-41H,1-3,11-13,26H2,4-7H3/t39-,40+/m1/s1

> <INCHI_KEY>
FEUZDFRCUJDPQF-PVXQIPPMSA-N

> <FORMULA>
C40H44O8

> <MOLECULAR_WEIGHT>
652.784

> <EXACT_MASS>
652.303618377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.55257907075978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-[(1S,2R)-1,2,3-tris[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl]phenol

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
9.309142836333333

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908139815124258

> <JCHEM_PKA_STRONGEST_BASIC>
-4.06987723202942

> <JCHEM_POLAR_SURFACE_AREA>
84.84000000000002

> <JCHEM_REFRACTIVITY>
188.27419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1S,2R)-1,2,3-tris[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    3.6914    2.7659   -6.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.7047   -6.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.9787   -5.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.4867   -3.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    1.0012   -2.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.4788   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    2.4366   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.9342    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.9832    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    0.9098    1.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3915    0.1307    2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.2226    2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -1.9696    2.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -3.3530    2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -4.0038    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -5.5051    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -6.2241    2.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -7.1119    3.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -3.2479    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -1.8579    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -1.0564    0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -1.7005    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    1.5273    1.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2607    0.4719    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.1904   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -1.0328   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -1.3621   -1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.4789   -2.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257   -0.8210   -4.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.4690   -5.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -1.3492   -5.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    0.7376   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.0572   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5541    2.4773    2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5335    3.8684    2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.9575   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    3.9198   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    4.2702   -2.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    2.4780   -3.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    3.2333   -5.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3117   -0.0823   -5.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    0.2549   -3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    1.1011   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    2.5576    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    1.5349    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.2719    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.4703    3.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -3.9208    3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -5.7898    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -5.8195    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -5.9986    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -7.5960    4.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -7.3717    3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -3.7739    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -0.9248    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -2.2379   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -2.3647    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    2.1070    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -1.7222   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -2.3088   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -1.8868   -4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -0.2812   -4.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    0.5763   -5.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3243    2.5290    5.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    6.0079    5.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4250    4.9278   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    2.8665   -4.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 36  1  0
  2  1  2  3
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 20 21  1  0
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  9  8  1  0
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 28 29  1  0
  6  5  1  0
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  6 55  1  0
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 47 89  1  0
 47 90  1  0
 47 91  1  0
  3 52  1  0
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 37 82  1  0
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 43 86  1  0
 43 87  1  0
 38 83  1  0
 10 58  1  6
  9 56  1  0
  9 57  1  0
  2 51  1  0
  1 49  1  0
  1 50  1  0
 19 66  1  0
 14 60  1  0
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 16 62  1  0
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 18 64  1  0
 18 65  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 40 84  1  0
 32 78  1  0
 27 72  1  0
 26 71  1  0
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 30 75  1  0
 31 76  1  0
 31 77  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.691   2.766  -6.086  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.902   1.705  -6.304  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.030   0.979  -5.313  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.060   1.487  -3.890  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.010   1.001  -2.984  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.047   1.479  -1.674  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.124   2.437  -1.252  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.100   2.934   0.027  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.267   1.983   1.085  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.164   0.910   1.162  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.391   0.131   2.361  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.419  -1.223   2.134  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.411  -1.970   2.746  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.370  -3.353   2.586  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.345  -4.004   1.821  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.304  -5.505   1.655  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.924  -6.224   2.819  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.280  -7.112   3.589  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.381  -3.248   1.243  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.436  -1.858   1.406  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.425  -1.056   0.898  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.579  -1.700   0.375  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.267   1.527   1.149  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.261   0.472   1.169  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.735   0.190  -0.086  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.373  -1.033  -0.648  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.796  -1.362  -1.937  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.602  -0.479  -2.671  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.026  -0.821  -4.079  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.972  -0.469  -5.091  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.397  -1.349  -5.922  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.983   0.738  -2.087  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.578   1.057  -0.790  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.980   2.271  -0.295  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.930   2.098   0.758  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.554   2.477   2.306  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.839   2.005   3.597  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.103   2.896   4.636  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.077   4.261   4.385  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.338   5.116   5.421  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.790   4.766   3.113  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.793   6.135   3.014  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.418   6.675   1.751  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.534   3.868   2.077  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.182   2.958  -2.157  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.338   3.920  -1.661  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.785   4.270  -2.458  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.157   2.478  -3.471  0.00  0.00           C+0
HETATM   49  H   UNK     0       3.783   3.233  -5.110  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.274   3.198  -6.894  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.870   1.300  -7.315  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.996   1.008  -5.679  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.312  -0.082  -5.315  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.736   0.255  -3.299  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.811   1.101  -1.003  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.274   2.558   2.020  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.266   1.535   1.053  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.232   0.272   0.271  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.351  -1.470   3.337  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.425  -3.921   3.064  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.838  -5.790   0.740  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.264  -5.819   1.501  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.966  -5.999   3.037  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.787  -7.596   4.419  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.241  -7.372   3.417  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.138  -3.774   0.670  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.311  -0.925   0.128  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.342  -2.238  -0.548  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.037  -2.365   1.116  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.372   2.107   0.226  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.743  -1.722  -0.095  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.483  -2.309  -2.373  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.283  -1.887  -4.127  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.948  -0.281  -4.328  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.674   0.576  -5.141  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.644  -1.030  -6.635  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.663  -2.402  -5.911  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.604   1.441  -2.636  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.777   1.485   0.430  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.314   3.088   1.023  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.475   1.667   1.654  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.861   0.936   3.796  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.324   2.529   5.633  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.259   6.008   5.030  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.138   6.398   0.975  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.429   7.766   1.840  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.599   6.374   1.477  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.312   4.221   1.073  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.472   4.826  -3.348  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.376   3.390  -2.732  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.425   4.928  -1.862  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.449   2.866  -4.195  0.00  0.00           H+0
CONECT    1    2   49   50                                                  
CONECT    2    1    3   51                                                  
CONECT    3    4    2   52   53                                             
CONECT    4    5   48    3                                                  
CONECT    5    4    6   54                                                  
CONECT    6    7    5   55                                                  
CONECT    7   45    8    6                                                  
CONECT    8    7    9                                                       
CONECT    9   10    8   56   57                                             
CONECT   10   23    9   11   58                                             
CONECT   11   12   10                                                       
CONECT   12   11   20   13                                                  
CONECT   13   14   12   59                                                  
CONECT   14   15   13   60                                                  
CONECT   15   19   14   16                                                  
CONECT   16   15   17   61   62                                             
CONECT   17   16   18   63                                                  
CONECT   18   17   64   65                                                  
CONECT   19   20   15   66                                                  
CONECT   20   12   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   67   68   69                                             
CONECT   23   24   36   10   70                                             
CONECT   24   23   25                                                       
CONECT   25   24   33   26                                                  
CONECT   26   27   25   71                                                  
CONECT   27   28   26   72                                                  
CONECT   28   32   27   29                                                  
CONECT   29   28   30   73   74                                             
CONECT   30   29   31   75                                                  
CONECT   31   30   76   77                                                  
CONECT   32   33   28   78                                                  
CONECT   33   25   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   79   80   81                                             
CONECT   36   44   37   23                                                  
CONECT   37   36   38   82                                                  
CONECT   38   37   39   83                                                  
CONECT   39   41   38   40                                                  
CONECT   40   39   84                                                       
CONECT   41   39   44   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   85   86   87                                             
CONECT   44   36   41   88                                                  
CONECT   45   46    7   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46   89   90   91                                             
CONECT   48    4   45   92                                                  
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   40                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   47                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
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 31 77  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₈

Average Mass

652.7840 Da

Monoisotopic Mass

652.30362 Da

IUPAC Name

2-methoxy-4-[(1S,2R)-1,2,3-tris[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl]phenol

Traditional Name

2-methoxy-4-[(1S,2R)-1,2,3-tris[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl]phenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])=C([H])[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])=C([H])[H])C([H])([H])OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C40H44O8/c1-8-11-27-14-19-32(36(22-27)43-5)46-26-39(47-33-20-15-28(12-9-2)23-37(33)44-6)40(30-17-18-31(41)35(25-30)42-4)48-34-21-16-29(13-10-3)24-38(34)45-7/h8-10,14-25,39-41H,1-3,11-13,26H2,4-7H3/t39-,40+/m1/s1

InChI Key

FEUZDFRCUJDPQF-PVXQIPPMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ocimum tenuiflorum	JEOL database	Suzuki, A., et al, Chem. Pharm. Bull. 57, 245 (2009)

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	7.15	ALOGPS
logP	9.31	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.84 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	188.27 m³·mol⁻¹	ChemAxon
Polarizability	71.55 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Suzuki, A., et al. (2009). Suzuki, A., et al, Chem. Pharm. Bull. 57, 245 (2009). Chem. Pharm. Bull..

Showing NP-Card for tulsinol E (NP0038076)

MOL for NP0038076 (tulsinol E)

3D MOL for NP0038076 (tulsinol E)

3D SDF for NP0038076 (tulsinol E)

3D-SDF for NP0038076 (tulsinol E)

PDB for NP0038076 (tulsinol E)

3D PDB for NP0038076 (tulsinol E)

SMILES for NP0038076 (tulsinol E)

INCHI for NP0038076 (tulsinol E)

Structure for NP0038076 (tulsinol E)

3D Structure for NP0038076 (tulsinol E)