NP-MRD: Showing NP-Card for Chondramide C (NP0023028)

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Record Information

Version

2.0

Created at

2021-01-06 08:09:48 UTC

Updated at

2021-07-15 17:40:38 UTC

NP-MRD ID

NP0023028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chondramide C

Provided By

NPAtlas

Description

Chondramide C is found in Chondromyces and Chondromyces crocatus Cm c2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108133D          

 89 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    1.4147    4.5904   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    2.8239   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.9699    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.3673   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    0.9274   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.0436   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -2.8853    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -3.3783    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   -1.9891    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611    0.0978    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353    1.8340   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186    1.4739   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.7580   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -2.4010   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.9631   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -3.5225    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2163   -4.3570   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -4.8192    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -1.3496    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.9624   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -4.0658   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419   -3.4906   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -4.1868   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934   -1.6391   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -0.3169   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
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 23 34  1  0
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 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45  2  1  0
 19 13  1  0
 33 25  1  0
 33 28  1  0
  1 46  1  0
  1 47  1  0
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  3 49  1  0
  4 50  1  1
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  6
  7 55  1  0
  7 56  1  0
  7 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 14 61  1  0
 15 62  1  0
 17 63  1  0
 18 64  1  0
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 35 78  1  0
 38 79  1  1
 39 80  1  0
 39 81  1  0
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 40 83  1  0
 43 84  1  6
 44 85  1  0
 44 86  1  0
 44 87  1  0
 45 88  1  0
 45 89  1  0
M  END


  Mrv1652307042108133D          

 89 92  0  0  0  0            999 V2000
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   -5.4530   -0.9909   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    0.2367    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    1.4319    0.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2255    1.9256   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    1.5312    0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6686    2.2766    2.2499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2186    1.6476    1.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6506    4.7489   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    5.7673   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7753   -1.2252    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2897   -1.6152   -0.9648 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3392   -3.8644   -0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -3.1446    0.2983 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6496   -2.0614    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45  2  1  0  0  0  0
 19 13  1  0  0  0  0
 33 25  1  0  0  0  0
 33 28  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  1  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 54  1  6  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  6  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 23 67  1  6  0  0  0
 24 68  1  0  0  0  0
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 27 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
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 32 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 38 79  1  1  0  0  0
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 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 83  1  0  0  0  0
 43 84  1  6  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15-/t21-,22-,23-,24+,30-,31+/m0/s1

> <INCHI_KEY>
NCRSWJPOFRASIF-UIJHNUKPSA-N

> <FORMULA>
C35H44N4O6

> <MOLECULAR_WEIGHT>
616.759

> <EXACT_MASS>
616.326085153

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.98907214907737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,10S,13S,15Z,17S,18R)-4-(4-hydroxyphenyl)-7-[(1H-indol-3-yl)methyl]-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.207361838999998

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.625292016930848

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.480992898510733

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0422181266826542

> <JCHEM_POLAR_SURFACE_AREA>
140.82999999999998

> <JCHEM_REFRACTIVITY>
171.93820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R,10S,13S,15Z,17S,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.278  -2.102   0.565  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.453  -0.991  -0.049  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.522   0.237   0.499  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.825   1.432   0.064  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.226   1.926  -1.308  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.339   1.531   0.304  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.807   2.746  -0.511  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.026   1.828   1.638  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.981   1.630   2.430  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.069   0.834   3.433  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.669   2.277   2.250  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.219   1.648   1.215  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.079   2.727   0.637  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.130   3.267   1.359  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.908   4.277   0.786  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.651   4.749  -0.486  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.453   5.767  -1.034  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.609   4.213  -1.201  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.860   3.227  -0.626  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.143   0.701   1.864  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.566  -0.509   1.231  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.673  -1.483   2.032  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.822  -0.512  -0.201  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.226  -0.133  -0.455  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.300  -0.932   0.083  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.365  -2.187   0.632  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.648  -2.487   0.985  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.406  -1.428   0.663  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.775  -1.225   0.812  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.390  -0.057   0.415  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.585   0.911  -0.141  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.231   0.720  -0.292  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.616  -0.468   0.114  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.290  -1.615  -0.965  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.379  -1.424  -2.430  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.712  -2.805  -0.524  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.339  -3.864  -0.942  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.434  -3.145   0.298  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.048  -4.449  -0.257  0.00  0.00           C+0
HETATM   40  N   UNK     0      -1.422  -2.186   0.597  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.803  -2.147   0.285  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.650  -2.061   1.268  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.453  -2.187  -1.033  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.036  -3.570  -1.366  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.606  -1.206  -1.201  0.00  0.00           C+0
HETATM   46  H   UNK     0      -6.316  -1.936   1.659  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.931  -3.089   0.312  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.366  -1.943   0.253  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.214   0.245   1.382  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.234   2.261   0.746  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.412   2.015  -2.026  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.691   2.958  -1.286  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.058   1.277  -1.647  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.808   0.667  -0.077  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.569   3.552  -0.508  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.944   3.141   0.029  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.484   2.438  -1.515  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.066   2.268   3.199  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.762   3.370   2.026  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.333   1.196   0.391  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.312   2.884   2.345  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.714   4.663   1.389  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.227   6.732  -0.918  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.415   4.590  -2.193  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.040   2.824  -1.233  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.478   0.970   2.836  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.211   0.367  -0.623  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.374   0.927  -0.040  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.444   0.044  -1.551  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.575  -2.885   0.783  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.971  -3.378   1.426  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.400  -1.989   1.250  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.461   0.098   0.532  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.035   1.834  -0.461  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.619   1.474  -0.722  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.164  -0.758  -2.755  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.590  -2.401  -2.949  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.426  -0.963  -2.827  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.018  -3.523   1.284  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.225  -5.219  -0.155  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.216  -4.357  -1.325  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.858  -4.819   0.365  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.105  -1.350   1.172  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.685  -1.962  -1.844  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.405  -4.066  -2.161  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.042  -3.491  -1.836  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.981  -4.187  -0.471  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.293  -1.639  -2.008  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.203  -0.317  -1.688  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   45                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5    6   50                                             
CONECT    5    4   51   52   53                                             
CONECT    6    4    7    8   54                                             
CONECT    7    6   55   56   57                                             
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   58   59                                             
CONECT   12   11   13   20   60                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16   62                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   63                                                       
CONECT   18   16   19   64                                                  
CONECT   19   18   13   65                                                  
CONECT   20   12   21   66                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   34   67                                             
CONECT   24   23   25   68   69                                             
CONECT   25   24   26   33                                                  
CONECT   26   25   27   70                                                  
CONECT   27   26   28   71                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   72                                                  
CONECT   30   29   31   73                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33   75                                                  
CONECT   33   32   25   28                                                  
CONECT   34   23   35   36                                                  
CONECT   35   34   76   77   78                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   79                                             
CONECT   39   38   80   81   82                                             
CONECT   40   38   41   83                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   84                                             
CONECT   44   43   85   86   87                                             
CONECT   45   43    2   88   89                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄N₄O₆

Average Mass

616.7590 Da

Monoisotopic Mass

616.32609 Da

IUPAC Name

(4S,7R,10S,13S,15Z,17S,18R)-4-(4-hydroxyphenyl)-7-[(1H-indol-3-yl)methyl]-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

Traditional Name

(4S,7R,10S,13S,15Z,17S,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(=O)CC(NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C/[C@@H]1C)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15-/t21-,22-,23-,24+,30?,31+/m0/s1

InChI Key

NCRSWJPOFRASIF-UIJHNUKPSA-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
Chondromyces	NPAtlas	8557566
Chondromyces crocatus Cm c2	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.68	ALOGPS
logP	4.21	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	171.94 m³·mol⁻¹	ChemAxon
Polarizability	66.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001805

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chondramide C (NP0023028)

MOL for NP0023028 (Chondramide C)

3D MOL for NP0023028 (Chondramide C)

3D SDF for NP0023028 (Chondramide C)

3D-SDF for NP0023028 (Chondramide C)

PDB for NP0023028 (Chondramide C)

3D PDB for NP0023028 (Chondramide C)

SMILES for NP0023028 (Chondramide C)

INCHI for NP0023028 (Chondramide C)

Structure for NP0023028 (Chondramide C)

3D Structure for NP0023028 (Chondramide C)