NP-MRD: Showing NP-Card for Conoideocrellide A (NP0009901)

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Record Information

Version

2.0

Created at

2021-01-05 19:36:14 UTC

Updated at

2021-07-15 17:04:35 UTC

NP-MRD ID

NP0009901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Conoideocrellide A

Provided By

NPAtlas

Description

Conoideocrellide A is found in Conoideocrella and Conoideocrella tenuis. Conoideocrellide A was first documented in 2011 (PMID: 21473608). Based on a literature review very few articles have been published on (3R,6R,9R,15S,18S)-18-benzyl-5,8,11,14,17-pentahydroxy-6-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-methyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

102105  0  0  0  0            999 V2000
   -9.9736   -4.1396    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3830   -3.3928   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2135   -2.8058   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0453   -3.2446   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2302   -3.8400    0.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4790   -2.9289    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -2.1192    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -1.2410    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.4237    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.4520    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    0.4032   -0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8603   -0.1362   -0.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6767   -1.3680   -0.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.0174   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -2.2063   -2.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9196   -0.9202    0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4175   -2.3109   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -2.8378    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469   -4.1433    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -4.9380    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -6.2837    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -4.4410   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769   -3.1045   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.4240    0.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    1.6174    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.2331    1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0113    4.2707   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    5.3704    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    3.6404   -0.7987 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2205    3.1065   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    4.5874   -0.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    4.2913   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    4.8490   -1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    3.2987    0.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1358    3.9121    1.4738 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5231    7.4263    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    7.5193    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2268    1.3657    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.6655   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1620   -2.2428    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6810   -6.5360   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5372    2.1939    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1318    4.3240   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.7783   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    3.6209   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    2.0176   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    3.3286   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    5.6095   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
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   -9.3830   -3.3928   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2135   -2.8058   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0453   -3.2446   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2302   -3.8400    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4790   -2.9289    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -2.1192    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -1.2410    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.4237    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7214    4.5874   -0.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120353D          

102105  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0009901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H47N5O10/c1-24(2)17-18-54-30-15-11-28(12-16-30)20-32-40(53)55-34(21-26-7-5-4-6-8-26)39(52)42-25(3)36(49)41-22-35(48)43-31(19-27-9-13-29(47)14-10-27)37(50)45-33(23-46)38(51)44-32/h4-17,25,31-34,46-47H,18-23H2,1-3H3,(H,41,49)(H,42,52)(H,43,48)(H,44,51)(H,45,50)/t25-,31+,32+,33+,34-/m0/s1

> <INCHI_KEY>
HRBIYRHJGCNAOT-JNVOQPTMSA-N

> <FORMULA>
C40H47N5O10

> <MOLECULAR_WEIGHT>
757.841

> <EXACT_MASS>
757.332292733

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
80.32288039364946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9R,15S,18S)-18-benzyl-6-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-methyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.763361016333334

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.252221525032466

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.402384634703793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443999273510334

> <JCHEM_POLAR_SURFACE_AREA>
221.48999999999998

> <JCHEM_REFRACTIVITY>
200.3037

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
conoideocrellide A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 50100  1  0
 54101  1  0
 55102  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.974  -4.140   0.909  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.383  -3.393  -0.221  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.213  -2.806  -1.265  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.045  -3.245  -0.272  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.230  -3.840   0.794  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.479  -2.929   1.534  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.455  -2.119   1.108  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.790  -1.241   1.954  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.761  -0.424   1.552  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.336  -0.452   0.213  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.273   0.403  -0.286  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.860  -0.136  -0.207  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.677  -1.368  -0.924  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.484  -2.017  -1.321  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.781  -2.206  -2.522  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.506  -2.570  -0.316  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.119  -4.041  -0.107  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.073  -4.639  -1.373  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.810  -2.501  -0.954  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.712  -1.450  -0.923  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.018  -0.873  -2.042  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.417  -0.854   0.249  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.920  -0.920   0.042  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.418  -2.311  -0.016  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.014  -2.838   1.129  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.447  -4.143   1.155  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.290  -4.938   0.040  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.736  -6.284   0.071  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.710  -4.441  -1.093  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.277  -3.104  -1.092  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.883   0.424   0.523  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.528   1.617   0.844  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.195   2.233   1.920  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.595   2.295   0.065  0.00  0.00           C+0
HETATM   35  N   UNK     0       5.282   3.706  -0.131  0.00  0.00           N+0
HETATM   36  C   UNK     0       4.011   4.271  -0.121  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.833   5.370   0.476  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.818   3.640  -0.799  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.220   3.107  -2.156  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.721   4.587  -0.866  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.354   4.291  -0.861  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.423   4.849  -1.659  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.272   3.299   0.099  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.136   3.912   1.474  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.928   5.199   1.433  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.268   5.105   1.781  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.123   6.207   1.781  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.523   7.426   1.399  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.229   7.519   1.064  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.409   6.401   1.076  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.266   2.048  -0.058  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.010   0.981  -0.834  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.324   0.747  -2.011  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.979  -1.305  -0.625  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.012  -2.122  -0.195  0.00  0.00           C+0
HETATM   56  H   UNK     0     -11.054  -3.850   1.017  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.941  -5.218   0.670  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.484  -3.897   1.881  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.381  -3.555  -2.060  0.00  0.00           H+0
HETATM   60  H   UNK     0     -11.237  -2.520  -0.907  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.694  -1.911  -1.697  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.666  -2.701  -1.143  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.750  -4.598   1.404  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.410  -4.433   0.202  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.098  -1.186   2.995  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.240   0.256   2.195  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.227   1.366   0.312  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.444   0.666  -1.351  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.599  -0.291   0.843  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.596  -1.854  -1.202  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.389  -2.012   0.591  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.115  -4.116   0.343  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.877  -4.516   0.521  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.937  -5.138  -1.479  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.086  -3.362  -1.523  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.252  -1.487   1.185  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.053  -0.531  -1.024  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.506  -0.353   0.751  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.162  -2.243   2.014  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.919  -4.613   2.007  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.681  -6.536  -0.214  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.596  -5.081  -1.952  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.842  -2.791  -2.023  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.808   0.486   0.483  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.537   2.194   0.645  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.700   1.847  -0.955  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.132   4.324  -0.287  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.464   2.778  -0.206  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.181   3.621  -2.429  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.493   2.018  -2.091  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.501   3.329  -2.957  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.051   5.609  -0.927  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.367   3.386  -0.128  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.533   3.324   2.289  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.921   4.207   1.667  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.735   4.154   2.081  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.149   6.173   2.033  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.206   8.280   1.398  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.792   8.460   0.771  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.625   6.490   0.810  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.716  -1.359  -1.693  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.479  -2.808  -0.883  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   59   60   61                                             
CONECT    4    2    5   62                                                  
CONECT    5    4    6   63   64                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   55                                                  
CONECT    8    7    9   65                                                  
CONECT    9    8   10   66                                                  
CONECT   10    9   11   54                                                  
CONECT   11   10   12   67   68                                             
CONECT   12   11   13   52   69                                             
CONECT   13   12   14   70                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19   71                                             
CONECT   17   16   18   72   73                                             
CONECT   18   17   74                                                       
CONECT   19   16   20   75                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31   76                                             
CONECT   23   22   24   77   78                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   79                                                  
CONECT   26   25   27   80                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   81                                                       
CONECT   29   27   30   82                                                  
CONECT   30   29   24   83                                                  
CONECT   31   22   32   84                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   85   86                                             
CONECT   35   34   36   87                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   88                                             
CONECT   39   38   89   90   91                                             
CONECT   40   38   41   92                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51   93                                             
CONECT   44   43   45   94   95                                             
CONECT   45   44   46   50                                                  
CONECT   46   45   47   96                                                  
CONECT   47   46   48   97                                                  
CONECT   48   47   49   98                                                  
CONECT   49   48   50   99                                                  
CONECT   50   49   45  100                                                  
CONECT   51   43   52                                                       
CONECT   52   51   53   12                                                  
CONECT   53   52                                                            
CONECT   54   10   55  101                                                  
CONECT   55   54    7  102                                                  
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
CONECT   99   49                                                            
CONECT  100   50                                                            
CONECT  101   54                                                            
CONECT  102   55                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  210    0
END

RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -9.9736   -4.1396    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3830   -3.3928   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2135   -2.8058   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0453   -3.2446   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2302   -3.8400    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4790   -2.9289    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -2.1192    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -1.2410    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.4237    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.4520    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    0.4032   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.1362   -0.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6767   -1.3680   -0.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.0174   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -2.2063   -2.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -2.5696   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1188   -4.0411   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -4.6391   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -2.5005   -0.9540 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.4498   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -0.8734   -2.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -0.8544    0.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9196   -0.9202    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175   -2.3109   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -2.8378    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469   -4.1433    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -4.9380    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -6.2837    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -4.4410   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769   -3.1045   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.4240    0.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    1.6174    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.2331    1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    2.2947    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    3.7058   -0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    4.2707   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    5.3704    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    3.6404   -0.7987 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2205    3.1065   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    4.5874   -0.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    4.2913   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    4.8490   -1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    3.2987    0.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1358    3.9121    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    5.1994    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    5.1054    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    6.2071    1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    7.4263    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    7.5193    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    6.4011    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    2.0484   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.9813   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    0.7474   -2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -1.3048   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -2.1224   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0537   -3.8498    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9407   -5.2178    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4841   -3.8965    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3812   -3.5552   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2366   -2.5202   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6939   -1.9109   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6661   -2.7011   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₄₇N₅O₁₀

Average Mass

757.8410 Da

Monoisotopic Mass

757.33229 Da

IUPAC Name

(3R,6R,9R,15S,18S)-18-benzyl-6-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-methyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

conoideocrellide A

CAS Registry Number

Not Available

SMILES

C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)OC(=O)[C@@H](CC2=CC=C(OCC=C(C)C)C=C2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)CNC1=O

InChI Identifier

InChI=1S/C40H47N5O10/c1-24(2)17-18-54-30-15-11-28(12-16-30)20-32-40(53)55-34(21-26-7-5-4-6-8-26)39(52)42-25(3)36(49)41-22-35(48)43-31(19-27-9-13-29(47)14-10-27)37(50)45-33(23-46)38(51)44-32/h4-17,25,31-34,46-47H,18-23H2,1-3H3,(H,41,49)(H,42,52)(H,43,48)(H,44,51)(H,45,50)/t25-,31+,32+,33+,34-/m0/s1

InChI Key

HRBIYRHJGCNAOT-JNVOQPTMSA-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Conoideocrella	NPAtlas	21473608
Conoideocrella tenuis	LOTUS Database	35616633

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	2.09	ALOGPS
logP	1.76	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.49 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	200.3 m³·mol⁻¹	ChemAxon
Polarizability	80.32 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

NPAtlas ID

NPA017524

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Palasarn S, Supothina S, Komwijit S, Luangsa-ard JJ: Bioactive compounds from the scale insect pathogenic fungus Conoideocrella tenuis BCC 18627. J Nat Prod. 2011 Apr 25;74(4):782-9. doi: 10.1021/np100849x. Epub 2011 Apr 7. [PubMed:21473608 ]

Showing NP-Card for Conoideocrellide A (NP0009901)

MOL for NP0009901 (Conoideocrellide A)

3D MOL for NP0009901 (Conoideocrellide A)

3D SDF for NP0009901 (Conoideocrellide A)

3D-SDF for NP0009901 (Conoideocrellide A)

PDB for NP0009901 (Conoideocrellide A)

3D PDB for NP0009901 (Conoideocrellide A)

SMILES for NP0009901 (Conoideocrellide A)

INCHI for NP0009901 (Conoideocrellide A)

Structure for NP0009901 (Conoideocrellide A)

3D Structure for NP0009901 (Conoideocrellide A)