NP-MRD: Showing NP-Card for fasciculol J (NP0043363)

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Record Information

Version

2.0

Created at

2021-06-21 00:47:30 UTC

Updated at

2021-06-30 00:19:00 UTC

NP-MRD ID

NP0043363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fasciculol J

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2375630 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. fasciculol J is found in Naematoloma fasciculare. fasciculol J was first documented in 2013 (Kim, K. H., et al.). Based on a literature review very few articles have been published on CHEMBL2375630.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

105108  0  0  0  0            999 V2000
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M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102473D          

105108  0  0  0  0            999 V2000
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   -3.2202   -2.0007    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-20(10-13-26(38)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(45-29(42)19-33(6,44)18-28(40)41)24(37)17-34(25,7)23(22)16-27(39)36(21,35)9/h20-21,24-27,30,37-39,43-44H,10-19H2,1-9H3,(H,40,41)/t20-,21-,24-,25+,26-,27+,30+,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
VWKSQQHPNMUNOC-WEYFBGBOSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.867

> <EXACT_MASS>
636.423733512

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.46756873940076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.1767489199999965

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.636426742726318

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.169153448462918

> <JCHEM_PKA_STRONGEST_BASIC>
-0.294965767808412

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
170.41480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    4.1688    0.9839    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -0.0366    4.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4310   -0.6545    5.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    0.3567    6.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.3352    7.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8996   -1.0117    6.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    0.6066    8.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1315    1.2238    9.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    1.7047    8.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648   -0.2062    9.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.1651    3.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9824   -2.1684    4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.6272    3.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -2.1987    2.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8969   -3.3122    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.0515    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -1.1952    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.2936   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.2809    0.9978 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3707   -1.0191    0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -0.8008    2.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7260    0.2725    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.0517   -0.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0917    0.1657   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -0.7680   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.7973   -3.3933 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5591   -2.1632   -3.4245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6048   -2.1377   -4.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -2.4047   -5.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -2.6751   -6.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5108   -0.8793   -7.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2859   -0.5640   -8.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1793   -2.5509   -2.0467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6106   -4.0428   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -1.7598   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -2.4052   -0.9313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5511   -2.7699    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.9542    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    1.5598    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    0.4934    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2609   -1.1313    4.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.9276    6.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    1.0553    5.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -1.1203    7.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4543    0.4471    9.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    1.7490   10.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    1.9345    8.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012    2.4127    7.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    1.2814    7.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    2.2681    8.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -0.8093    9.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -1.7196    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -1.7168    5.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -3.0272    4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8499   -3.4563    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -4.2807    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -0.5449   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0
 14 15  1  6
 11 21  1  0
 11 63  1  6
 44 45  1  0
 30 31  2  0
 28 29  1  0
 33 35  1  6
 45 16  1  0
 33 34  1  0
 29 30  1  0
 37 38  2  0
 17 16  2  0
 37 39  1  0
 30 32  1  0
  7  9  1  0
 40 43  1  0
  7 10  1  1
 32 33  1  0
 19 20  1  0
 23 25  1  0
 40 42  1  0
 26 83  1  1
 28 85  1  6
 25 81  1  0
 25 82  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  1
 13 66  1  0
 13 67  1  0
 12 64  1  0
 12 65  1  0
 32 86  1  0
 32 87  1  0
 36 92  1  0
 36 93  1  0
  2 49  1  1
  3 50  1  0
  3 51  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  1
  8 56  1  0
  8 57  1  0
  8 58  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
  6 55  1  0
 27 84  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 35 91  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 39 94  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 20 74  1  0
 42 98  1  0
 42 99  1  0
 42100  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       4.169   0.984   3.411  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.441  -0.037   4.292  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.431  -0.655   5.319  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.985   0.357   6.338  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.775  -0.335   7.458  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.900  -1.012   6.879  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.280   0.607   8.587  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.131   1.224   9.388  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.217   1.705   8.077  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.065  -0.206   9.485  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.765  -1.165   3.452  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.982  -2.168   4.353  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.741  -2.627   3.571  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.012  -2.199   2.118  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.897  -3.312   1.479  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.179  -2.051   1.172  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.105  -1.195   0.121  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.120  -0.294  -0.091  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.229  -0.281   0.998  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.371  -1.019   0.563  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.711  -0.801   2.353  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.726   0.273   2.926  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.273  -1.052  -0.894  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.092   0.166  -0.402  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.755  -0.768  -2.325  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.845  -0.797  -3.393  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.229  -0.484  -4.650  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.559  -2.163  -3.425  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.605  -2.138  -4.426  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.223  -2.405  -5.705  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.079  -2.675  -6.049  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.389  -2.272  -6.644  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.511  -0.879  -7.284  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.286  -0.564  -8.153  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.657  -0.967  -8.150  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.766   0.200  -6.214  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.064   1.556  -6.793  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.433   1.799  -7.931  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.925   2.542  -5.887  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.179  -2.551  -2.047  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.611  -4.043  -2.149  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.476  -1.760  -1.769  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.078  -2.405  -0.931  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.551  -2.770   0.484  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.363  -2.954   1.429  0.00  0.00           C+0
HETATM   46  H   UNK     0       3.469   1.560   2.805  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.886   0.493   2.745  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.712   1.724   4.005  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.667   0.496   4.859  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.928  -1.447   5.884  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.261  -1.131   4.783  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.153   0.928   6.762  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.647   1.055   5.817  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.156  -1.120   7.911  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.532  -1.151   7.612  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.454   0.447   9.761  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.513   1.749  10.271  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.550   1.935   8.793  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.701   2.413   7.422  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.068   1.281   7.532  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.644   2.268   8.916  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.458  -0.809   9.950  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.586  -1.720   2.979  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.665  -1.717   5.299  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.619  -3.027   4.594  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.151  -2.139   3.980  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.583  -3.706   3.682  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.117  -3.122   0.423  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.850  -3.456   1.995  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.381  -4.281   1.512  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.580  -0.545  -1.053  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.750   0.736  -0.169  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.577   0.752   1.090  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.674  -0.633  -0.276  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.165   0.410   2.308  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.377   0.031   3.935  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.211   1.252   2.990  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.480   1.076  -0.391  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.944   0.396  -1.037  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.466   0.033   0.619  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.019  -1.500  -2.597  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.256   0.209  -2.376  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.572   0.004  -3.229  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.997  -1.322  -5.102  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.827  -2.937  -3.697  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.313  -2.538  -6.114  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.288  -3.048  -7.416  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.092  -1.381  -8.857  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.387  -0.405  -7.550  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.444   0.328  -8.768  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.760  -0.101  -8.598  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.634  -0.075  -5.603  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.890   0.300  -5.564  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.160   3.360  -6.372  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.266  -4.213  -3.011  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.742  -4.701  -2.266  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.165  -4.371  -1.264  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.833  -1.908  -0.746  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.367  -0.690  -1.943  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.286  -2.088  -2.432  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.332  -3.174  -1.197  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.128  -3.700   0.493  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.220  -2.001   0.884  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.023  -3.994   1.350  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.730  -2.818   2.453  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2   11    3    1   49                                             
CONECT    3    2    4   50   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    4    7    6   54                                             
CONECT    6    5   55                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7   56   57   58                                             
CONECT    9    7   59   60   61                                             
CONECT   10    7   62                                                       
CONECT   11    2   12   21   63                                             
CONECT   12   13   11   64   65                                             
CONECT   13   14   12   66   67                                             
CONECT   14   16   21   13   15                                             
CONECT   15   14   68   69   70                                             
CONECT   16   14   45   17                                                  
CONECT   17   18   23   16                                                  
CONECT   18   17   19   71   72                                             
CONECT   19   18   21   20   73                                             
CONECT   20   19   74                                                       
CONECT   21   19   14   22   11                                             
CONECT   22   21   75   76   77                                             
CONECT   23   43   24   17   25                                             
CONECT   24   23   78   79   80                                             
CONECT   25   26   23   81   82                                             
CONECT   26   28   25   27   83                                             
CONECT   27   26   84                                                       
CONECT   28   26   40   29   85                                             
CONECT   29   28   30                                                       
CONECT   30   31   29   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   86   87                                             
CONECT   33   36   35   34   32                                             
CONECT   34   33   88   89   90                                             
CONECT   35   33   91                                                       
CONECT   36   33   37   92   93                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   94                                                       
CONECT   40   41   28   43   42                                             
CONECT   41   40   95   96   97                                             
CONECT   42   40   98   99  100                                             
CONECT   43   23   44  101   40                                             
CONECT   44   43   45  102  103                                             
CONECT   45   44   16  104  105                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   39                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  216    0
END

RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    4.1688    0.9839    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -0.0366    4.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4310   -0.6545    5.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    0.3567    6.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.3352    7.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8996   -1.0117    6.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    0.6066    8.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1315    1.2238    9.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    1.7047    8.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648   -0.2062    9.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.1651    3.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9824   -2.1684    4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.6272    3.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -2.1987    2.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8969   -3.3122    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.0515    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -1.1952    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.2936   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.2809    0.9978 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3707   -1.0191    0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -0.8008    2.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7260    0.2725    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.0517   -0.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0917    0.1657   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -0.7680   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.7973   -3.3933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2286   -0.4842   -4.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -2.1632   -3.4245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6048   -2.1377   -4.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -2.4047   -5.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -2.6751   -6.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.2725   -6.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108   -0.8793   -7.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2859   -0.5640   -8.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571   -0.9672   -8.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    0.1999   -6.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    1.5558   -6.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332    1.7988   -7.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253    2.5418   -5.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -2.5509   -2.0467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6106   -4.0428   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -1.7598   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -2.4052   -0.9313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5511   -2.7699    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.9542    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    1.5598    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    0.4934    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    1.7236    4.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.4957    4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1529    0.9276    6.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    1.0553    5.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -1.1203    7.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319   -1.1509    7.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5135    1.7490   10.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    1.9345    8.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012    2.4127    7.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0189   -1.5004   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.2090   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.0035   -3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -1.3216   -5.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -2.9369   -3.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2882   -3.0476   -7.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -1.3812   -8.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.4053   -7.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.3280   -8.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.1011   -8.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.0745   -5.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    0.2995   -5.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    3.3604   -6.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -4.2128   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -4.7006   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -4.3708   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -1.9078   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -0.6895   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -2.0879   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -3.1744   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -3.6996    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -2.0007    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -3.9942    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.8183    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 36  1  0
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 42100  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₆H₆₀O₉

Average Mass

636.8670 Da

Monoisotopic Mass

636.42373 Da

IUPAC Name

(3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H60O9/c1-20(10-13-26(38)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(45-29(42)19-33(6,44)18-28(40)41)24(37)17-34(25,7)23(22)16-27(39)36(21,35)9/h20-21,24-27,30,37-39,43-44H,10-19H2,1-9H3,(H,40,41)/t20-,21-,24-,25+,26-,27+,30+,33+,34-,35+,36+/m1/s1

InChI Key

VWKSQQHPNMUNOC-WEYFBGBOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Hypholoma fasciculare	JEOL database	Kim, K. H., et al, J. Nat. Prod. 76, 845 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tetrahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
14-alpha-methylsteroid
12-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
Steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.79	ALOGPS
logP	3.18	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.41 m³·mol⁻¹	ChemAxon
Polarizability	72.47 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29355850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712370

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim, K. H., et al. (2013). Kim, K. H., et al, J. Nat. Prod. 76, 845 (2013). J. Nat. Prod..

Showing NP-Card for fasciculol J (NP0043363)

MOL for NP0043363 (fasciculol J)

3D MOL for NP0043363 (fasciculol J)

3D SDF for NP0043363 (fasciculol J)

3D-SDF for NP0043363 (fasciculol J)

PDB for NP0043363 (fasciculol J)

3D PDB for NP0043363 (fasciculol J)

SMILES for NP0043363 (fasciculol J)

INCHI for NP0043363 (fasciculol J)

Structure for NP0043363 (fasciculol J)

3D Structure for NP0043363 (fasciculol J)