NP-MRD: Showing NP-Card for methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate (NP0325560)

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Record Information

Version

2.0

Created at

2022-09-12 06:24:04 UTC

Updated at

2022-09-12 06:24:04 UTC

NP-MRD ID

NP0325560

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223062D          

 47 53  0  0  1  0            999 V2000
    3.7746    1.7161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1301    2.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4713    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    2.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9361    2.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8435    1.3735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4464    0.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2914    0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -0.0349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3677   -0.2423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7961    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    1.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5950    1.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1364    2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7133   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0869   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3350    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  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  6  1  6  0  0  0
 12 13  1  0  0  0  0
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  5 14  1  0  0  0  0
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  9 32  1  1  0  0  0
  6 33  1  6  0  0  0
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  4 35  1  6  0  0  0
  1 35  1  6  0  0  0
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  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 39 41  1  0  0  0  0
  1 41  1  0  0  0  0
 37 42  1  6  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 46  1  0  0  0  0
  2 47  1  6  0  0  0
M  END

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
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 12 59  1  0
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  9 57  1  0
M  END


  Mrv1652304282223062D          

 47 53  0  0  1  0            999 V2000
    3.7746    1.7161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1301    2.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4713    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2914    0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -0.0349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3677   -0.2423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7961    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    1.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5950    1.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1364    2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -1.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -2.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    3.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    2.5980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4745    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  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  6  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  9 32  1  1  0  0  0
  6 33  1  6  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
  1 35  1  6  0  0  0
 35 36  2  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  1 41  1  0  0  0  0
 37 42  1  6  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 46  1  0  0  0  0
  2 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0325560

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1O[C@@]2(O)[C@H]3C[C@@]4(C)[C@@H](OC(=O)C[C@]4(O[C@H]4[C@@H](O)[C@@H](OC(=O)\C=C\C5=CC=CC=C5)C(C)(C)[C@H]1[C@@]24C)C3=C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O11/c1-19-22-16-33(4)28(21-14-15-43-18-21)45-24(38)17-35(19,33)47-30-25(39)29(44-23(37)13-12-20-10-8-7-9-11-20)32(2,3)27-26(31(40)42-6)46-36(22,41)34(27,30)5/h7-15,18,22,25-30,39,41H,1,16-17H2,2-6H3/b13-12+/t22?,25-,26+,27-,28-,29+,30-,33-,34+,35-,36-/m0/s1

> <INCHI_KEY>
NSHIVXVIKZHGAN-FMUQLJELSA-N

> <FORMULA>
C36H40O11

> <MOLECULAR_WEIGHT>
648.705

> <EXACT_MASS>
648.257062108

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.06236218388204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2S,4S,5R,9S,11R,12R,13S,15S,16R,18R)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2E)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1^{2,9}.0^{4,9}.0^{15,18}]nonadecane-16-carboxylate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.281421396666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.161133923629716

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.314562851711491

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858666793418116

> <JCHEM_POLAR_SURFACE_AREA>
150.96000000000004

> <JCHEM_REFRACTIVITY>
163.85970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,4S,5R,9S,11R,12R,13S,15S,16R,18R)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2E)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1^{2,9}.0^{4,9}.0^{15,18}]nonadecane-16-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.046   3.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.710   4.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.480   5.814   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.022   5.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.614   4.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.441   2.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.567   1.441   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.144   1.811   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.061  -0.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.553  -0.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.486   0.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.916   2.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.111   3.515   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.121   4.696   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.424   3.642   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.302   2.377   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.081   5.035   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.203   6.300   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.008   1.043   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.338  -0.358   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.128  -1.933   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.198  -3.041   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.774  -4.521   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.692  -2.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.762  -3.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.256  -3.403   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.681  -1.923   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.175  -1.551   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.245  -2.659   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.820  -4.139   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.326  -4.511   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.110  -1.193   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.893   3.077   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.440   5.697   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.927   4.034   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.286   2.634   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.282   4.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.219   3.609   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.624   2.177   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.550   0.946   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.092   2.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.905   6.258   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.131   7.590   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.158   8.737   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.566   8.115   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.410   6.583   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.195   6.166   0.000  0.00  0.00           C+0
CONECT    1    2    8   35   41                                             
CONECT    2    1    3   37   47                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6   14   34                                             
CONECT    6    5    7   12   33                                             
CONECT    7    6    8    9                                                  
CONECT    8    7    1                                                       
CONECT    9    7   10   32                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   19   20                                             
CONECT   12   11    6   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    5                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32    9                                                            
CONECT   33    6                                                            
CONECT   34    5                                                            
CONECT   35    4    1   36                                                  
CONECT   36   35                                                            
CONECT   37    2   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    1                                                       
CONECT   42   37   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42                                                       
CONECT   47    2                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₁₁

Average Mass

648.7050 Da

Monoisotopic Mass

648.25706 Da

IUPAC Name

methyl (1S,2S,4S,5R,9S,11R,12R,13S,15S,16R,18R)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2E)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1^{2,9}.0^{4,9}.0^{15,18}]nonadecane-16-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1O[C@@]2(O)[C@H]3C[C@@]4(C)[C@@H](OC(=O)C[C@]4(O[C@H]4[C@@H](O)[C@@H](OC(=O)\C=C\C5=CC=CC=C5)C(C)(C)[C@H]1[C@@]24C)C3=C)C1=COC=C1

InChI Identifier

InChI=1S/C36H40O11/c1-19-22-16-33(4)28(21-14-15-43-18-21)45-24(38)17-35(19,33)47-30-25(39)29(44-23(37)13-12-20-10-8-7-9-11-20)32(2,3)27-26(31(40)42-6)46-36(22,41)34(27,30)5/h7-15,18,22,25-30,39,41H,1,16-17H2,2-6H3/b13-12+/t22?,25-,26+,27-,28-,29+,30-,33-,34+,35-,36-/m0/s1

InChI Key

NSHIVXVIKZHGAN-FMUQLJELSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
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

Not Available

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	3.78	ALOGPS
logP	4.28	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	150.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.86 m³·mol⁻¹	ChemAxon
Polarizability	66.06 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate (NP0325560)

MOL for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D MOL for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D SDF for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D-SDF for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

PDB for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D PDB for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

SMILES for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

INCHI for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

Structure for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D Structure for NP0325560 (methyl (1s,2s,4s,5s,9s,11r,12r,13s,15s,16r,18r)-5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)