NP-MRD: Showing NP-Card for gukulenin E (NP0043648)

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Record Information

Version

1.0

Created at

2021-06-21 00:59:44 UTC

Updated at

2021-06-30 00:19:27 UTC

NP-MRD ID

NP0043648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gukulenin E

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2419839 belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. gukulenin E is found in Phorbas gukhulensis. It was first documented in 2013 (Jeon, J. -E., et al.). Based on a literature review very few articles have been published on CHEMBL2419839.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

112117  0  0  0  0            999 V2000
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    2.2267   -0.4876    4.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8121   -0.1527    2.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2453   -1.0965    0.8899 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5583   -2.4740    0.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8042   -3.3691    1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -3.2113   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -0.1980   -0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7873    1.1079    0.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2102    1.3043    1.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3295    1.8959    2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    2.3011    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.5287    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    2.9921    2.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1245    3.0554    2.8806 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6584    3.5472    4.1816 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102593D          

112117  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0043648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C3C(=C(C1=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[C@](O[H])(C1=C([H])C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@]1(C(=O)C([H])([H])N([H])C([H])([H])C([H])([H])[S](=O)(=O)O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H57NO11S/c1-20(2)26-9-11-40(7,31(46)19-43-13-14-55(51,52)53)34(26)28-16-25(17-30(45)36(47)22(28)5)42(50)18-24-15-29(44)37(48)23(6)32-33(24)38(54-42)39(49)41(8)12-10-27(21(3)4)35(32)41/h15-17,20-21,26-27,34-35,38-39,43,49-50H,9-14,18-19H2,1-8H3,(H,44,48)(H,45,47)(H,51,52,53)/t26-,27-,34-,35-,38-,39+,40+,41-,42+/m1/s1

> <INCHI_KEY>
ICNAROAALVLDJI-AWDNKCRRSA-N

> <FORMULA>
C42H57NO11S

> <MOLECULAR_WEIGHT>
783.97

> <EXACT_MASS>
783.365232833

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
83.17081967614621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-9,15-dimethyl-8-oxo-12-(propan-2-yl)-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-1-methyl-3-(propan-2-yl)cyclopentyl]-2-oxoethyl}amino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.9751094761752785

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.200425949806924

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3763370308281475

> <JCHEM_PKA_STRONGEST_BASIC>
7.839589610401398

> <JCHEM_POLAR_SURFACE_AREA>
207.75999999999996

> <JCHEM_REFRACTIVITY>
211.69540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-12-isopropyl-9,15-dimethyl-8-oxo-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-3-isopropyl-1-methylcyclopentyl]-2-oxoethyl}amino)ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
    3.3387   -0.6542    5.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.4876    4.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -0.3167    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.1527    2.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2453   -1.0965    0.8899 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5583   -2.4740    0.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8042   -3.3691    1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -3.2113   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -0.1980   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    1.1079    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    1.3043    1.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3295    1.8959    2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    2.3011    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.5287    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    2.9921    2.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    3.0554    2.8806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    3.5472    4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    3.0752    4.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    3.2777    6.1089 S   0  0  2  0  0  6  0  0  0  0  0  0
   -2.4821    2.5072    6.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    4.6796    6.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    2.5006    6.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.2763    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -0.5176    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.3475    0.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0838   -0.9619   -0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    1.1427    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.4846   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    2.7995   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    3.5686   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    4.9250   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    3.0546   -2.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194    3.8805   -2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    1.6460   -3.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    1.6584   -4.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    0.5396   -2.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875    0.4975   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -0.9223   -0.8586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0081   -0.9548    0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -1.5775   -0.6240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8552   -2.8379    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -1.7319   -1.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2998   -1.4033   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -3.1277   -2.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -3.1240   -3.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.7304   -3.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9481   -1.2981   -4.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9480   -0.1095   -5.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -2.4469   -5.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616   -0.8098   -3.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7505   -0.9498    2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -1.0420    4.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.5574    5.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.3880    4.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    0.4148    5.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    0.3003    5.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -1.0091    5.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -1.4016    4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -0.4183    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -1.3125    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -2.3483    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756   -3.5246    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -4.3520    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -2.9440    2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -3.3243   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -4.2114   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -2.6779   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -0.5914   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -0.0557   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    1.0061    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    1.9343   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434    1.2933    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    2.9157    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    1.9331    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    3.9906    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.4110    3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    3.6508    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    3.1667    4.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    4.6409    4.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    3.6382    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    2.0145    4.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8433    2.5658   -4.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    1.6342   -4.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    0.8315   -5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -1.5633   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546   -0.9461    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -2.7064    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -1.5024   -2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -2.0798   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -0.3758   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -3.9553   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816   -3.2640   -3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -3.2945   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -3.9236   -4.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -1.8199   -4.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -1.0128   -3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    0.8107   -4.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.0875   -5.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.2999   -6.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -3.2778   -4.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -2.8285   -5.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -2.1115   -5.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -0.5999   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -1.2528    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -1.8530    4.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
  2  1  1  0
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 18 81  1  0
 22 82  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.339  -0.654   5.004  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.227  -0.488   4.002  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.374  -0.317   2.665  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.812  -0.153   2.072  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.245  -1.097   0.890  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.558  -2.474   0.731  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.804  -3.369   1.950  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.051  -3.211  -0.522  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.198  -0.198  -0.346  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   1.108   0.162  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.210   1.304   1.589  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.330   1.896   2.469  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.023   2.301   1.528  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.425   2.529   0.469  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.591   2.992   2.828  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.125   3.055   2.881  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.658   3.547   4.182  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.766   3.075   4.412  0.00  0.00           C+0
HETATM   19  S   UNK     0      -1.276   3.278   6.109  0.00  0.00           S+0
HETATM   20  O   UNK     0      -2.482   2.507   6.317  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.191   4.680   6.454  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.069   2.501   6.853  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.335  -0.276   1.796  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.002  -0.518   1.801  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.727  -0.348   0.409  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.084  -0.962  -0.593  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.966   1.143   0.141  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.997   1.485  -0.963  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.903   2.800  -1.256  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.663   3.569  -2.026  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.402   4.925  -2.144  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.930   3.055  -2.649  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.819   3.881  -2.769  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.163   1.646  -3.162  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.025   1.658  -4.411  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.684   0.540  -2.533  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.788   0.498  -1.489  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.637  -0.922  -0.859  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.008  -0.955   0.430  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.011  -1.577  -0.624  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.855  -2.838   0.042  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.828  -1.732  -1.923  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.300  -1.403  -1.602  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.758  -3.128  -2.570  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.446  -3.124  -3.331  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.382  -1.730  -3.985  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.948  -1.298  -4.400  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.948  -0.110  -5.369  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.183  -2.447  -5.080  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.262  -0.810  -3.048  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.751  -0.950   2.842  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.420  -1.042   4.134  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.277  -1.557   5.090  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.849  -0.388   4.649  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.719   0.415   5.564  0.00  0.00           O+0
HETATM   56  H   UNK     0       3.844   0.300   5.180  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.954  -1.009   5.967  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.069  -1.402   4.681  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.522  -0.418   2.863  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.314  -1.313   1.058  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.478  -2.348   0.611  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.876  -3.525   2.118  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.341  -4.352   1.810  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.379  -2.944   2.861  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.141  -3.324  -0.514  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.608  -4.211  -0.585  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.767  -2.678  -1.434  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.801  -0.591  -1.171  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.179  -0.056  -0.718  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.880   1.006   0.190  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.572   1.934  -0.524  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.243   1.293   2.411  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.580   2.916   2.155  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.048   1.933   3.526  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.039   3.991   2.857  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.954   2.411   3.679  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.793   3.651   2.118  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.310   3.167   4.975  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.718   4.641   4.219  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.473   3.638   3.793  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.889   2.014   4.176  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.032   1.570   6.517  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.677  -0.020   0.791  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.120  -0.356  -1.351  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.336   1.615   1.064  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.001   1.601  -0.111  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.109   3.370  -0.763  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.225   5.311  -2.513  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.843   2.566  -4.999  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.086   1.634  -4.141  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.804   0.832  -5.091  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.035  -1.563  -1.505  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.555  -0.946   0.093  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.125  -2.706   0.677  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.938  -1.502  -2.487  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.692  -2.080  -0.835  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.407  -0.376  -1.237  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.820  -3.955  -1.857  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.582  -3.264  -3.284  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.610  -3.295  -2.646  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.428  -3.924  -4.079  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.952  -1.820  -4.924  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.369  -1.013  -3.518  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.279   0.811  -4.890  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.937   0.088  -5.744  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.593  -0.300  -6.233  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.009  -3.278  -4.389  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.731  -2.829  -5.948  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.198  -2.111  -5.423  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.151  -0.600  -3.655  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.773  -1.253   2.623  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.099  -1.853   4.665  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1   54                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   11   59                                             
CONECT    5    6    4    9   60                                             
CONECT    6    5    7    8   61                                             
CONECT    7    6   62   63   64                                             
CONECT    8    6   65   66   67                                             
CONECT    9   10    5   68   69                                             
CONECT   10   11    9   70   71                                             
CONECT   11    4   10   13   12                                             
CONECT   12   11   72   73   74                                             
CONECT   13   11   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   75   76                                             
CONECT   16   15   17   77                                                  
CONECT   17   16   18   78   79                                             
CONECT   18   17   19   80   81                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   82                                                       
CONECT   23   24    3   83                                                  
CONECT   24   25   51   23                                                  
CONECT   25   27   39   26   24                                             
CONECT   26   25   84                                                       
CONECT   27   28   25   85   86                                             
CONECT   28   37   27   29                                                  
CONECT   29   28   30   87                                                  
CONECT   30   31   29   32                                                  
CONECT   31   30   88                                                       
CONECT   32   33   34   30                                                  
CONECT   33   32                                                            
CONECT   34   36   35   32                                                  
CONECT   35   34   89   90   91                                             
CONECT   36   37   34   50                                                  
CONECT   37   36   28   38                                                  
CONECT   38   39   92   40   37                                             
CONECT   39   38   25                                                       
CONECT   40   42   41   38   93                                             
CONECT   41   40   94                                                       
CONECT   42   44   40   43   50                                             
CONECT   43   42   95   96   97                                             
CONECT   44   42   45   98   99                                             
CONECT   45   44   46  100  101                                             
CONECT   46   45   50   47  102                                             
CONECT   47   46   48   49  103                                             
CONECT   48   47  104  105  106                                             
CONECT   49   47  107  108  109                                             
CONECT   50   46  110   36   42                                             
CONECT   51   24   52  111                                                  
CONECT   52   53   51   54                                                  
CONECT   53   52  112                                                       
CONECT   54   55   52    2                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   29                                                            
CONECT   88   31                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   53                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  234    0
END

RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₇NO₁₁S

Average Mass

783.9700 Da

Monoisotopic Mass

783.36523 Da

IUPAC Name

2-({2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-9,15-dimethyl-8-oxo-12-(propan-2-yl)-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-1-methyl-3-(propan-2-yl)cyclopentyl]-2-oxoethyl}amino)ethane-1-sulfonic acid

Traditional Name

2-({2-[(1R,2R,3R)-2-{4-hydroxy-2-methyl-3-oxo-6-[(1R,3S,11R,12R,15R,16R)-3,7,16-trihydroxy-12-isopropyl-9,15-dimethyl-8-oxo-2-oxatetracyclo[8.6.1.0^{5,17}.0^{11,15}]heptadeca-5(17),6,9-trien-3-yl]cyclohepta-1,4,6-trien-1-yl}-3-isopropyl-1-methylcyclopentyl]-2-oxoethyl}amino)ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C3C(=C(C1=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[C@](O[H])(C1=C([H])C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@]1(C(=O)C([H])([H])N([H])C([H])([H])C([H])([H])[S](=O)(=O)O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H57NO11S/c1-20(2)26-9-11-40(7,31(46)19-43-13-14-55(51,52)53)34(26)28-16-25(17-30(45)36(47)22(28)5)42(50)18-24-15-29(44)37(48)23(6)32-33(24)38(54-42)39(49)41(8)12-10-27(21(3)4)35(32)41/h15-17,20-21,26-27,34-35,38-39,43,49-50H,9-14,18-19H2,1-8H3,(H,44,48)(H,45,47)(H,51,52,53)/t26-,27-,34-,35-,38-,39+,40+,41-,42+/m1/s1

InChI Key

ICNAROAALVLDJI-AWDNKCRRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Phorbas gukhulensis	JEOL database	Jeon, J. -E., et al, J. Nat. Prod. 76, 1679 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Tropolone
Tropone
Alpha-aminoketone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Hemiacetal
Ketone
Secondary alcohol
Cyclic ketone
Secondary amine
Polyol
Secondary aliphatic amine
Oxacycle
Organoheterocyclic compound
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.56	ALOGPS
logP	2.98	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	207.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	211.7 m³·mol⁻¹	ChemAxon
Polarizability	83.17 Å³	ChemAxon
Number of Rings	6	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

30820986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73350759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jeon, J. -E., et al. (2013). Jeon, J. -E., et al, J. Nat. Prod. 76, 1679 (2013). J. Nat. Prod..

Showing NP-Card for gukulenin E (NP0043648)

MOL for NP0043648 (gukulenin E)

3D MOL for NP0043648 (gukulenin E)

3D SDF for NP0043648 (gukulenin E)

3D-SDF for NP0043648 (gukulenin E)

PDB for NP0043648 (gukulenin E)

3D PDB for NP0043648 (gukulenin E)

SMILES for NP0043648 (gukulenin E)

INCHI for NP0043648 (gukulenin E)

Structure for NP0043648 (gukulenin E)

3D Structure for NP0043648 (gukulenin E)