NP-MRD: Showing NP-Card for Chondramide B (NP0023027)

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Record Information

Version

2.0

Created at

2021-01-06 08:09:25 UTC

Updated at

2021-07-15 17:40:38 UTC

NP-MRD ID

NP0023027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chondramide B

Provided By

NPAtlas

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108133D          

 93 96  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042108133D          

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M  END
> <DATABASE_ID>
NP0023027

> <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)[C@@]1([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Cl)N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H45ClN4O7/c1-19-16-20(2)23(5)48-36(46)31(47-7)30(24-12-14-25(42)15-13-24)40-34(44)29(18-27-26-10-8-9-11-28(26)39-32(27)37)41(6)35(45)22(4)38-33(43)21(3)17-19/h8-16,20-23,29-31,39,42H,17-18H2,1-7H3,(H,38,43)(H,40,44)/b19-16-/t20-,21-,22-,23+,29+,30+,31-/m0/s1

> <INCHI_KEY>
SRZJEPUYAKAFIE-IWAAHAGKSA-N

> <FORMULA>
C36H45ClN4O7

> <MOLECULAR_WEIGHT>
681.23

> <EXACT_MASS>
680.2976775

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.73087202952213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.454385214

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.189855659667089

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471807459804667

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0423564651407267

> <JCHEM_POLAR_SURFACE_AREA>
150.05999999999997

> <JCHEM_REFRACTIVITY>
182.83349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-3-methoxy-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

 93 96  0  0  0  0  0  0  0  0999 V2000
    0.3125    2.2179   -2.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.9214   -1.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    2.1445   -0.5579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1979    1.9813    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    2.5804    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    1.2511   -0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    1.3744   -1.5137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2161    2.2106   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.0708   -2.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2822   -0.7822   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727   -0.5516   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -1.5537   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9215   -2.0720   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -2.1247   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -2.8802    1.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2924   -2.1263    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -3.2984    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -4.3570    2.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -2.7132    1.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -1.3559    1.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3573   -0.6242    2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.3713    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -1.8671    3.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -0.8898    1.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.5437    2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -0.7088    0.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1301   -1.8535   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -1.9266   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -2.2592   -2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -2.6472   -2.6006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -2.2555   -3.7594 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -1.9208   -3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.7763   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615   -1.4340   -3.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921   -1.2358   -2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716   -1.3703   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -1.7149   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    0.6205   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.5652   -1.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.8833    0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.6915    0.2807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8280    3.2674    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    4.5995    1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    5.1570    2.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    4.4013    4.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    4.9014    5.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    3.0936    3.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    2.5519    2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    2.9358   -3.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    1.3493   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.0004   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.1219   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    1.9632   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    2.6695   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    1.4688   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    2.9306   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    0.4693   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.8236   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -0.3648   -3.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.7613   -2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953   -0.1820   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645   -1.4159    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767   -2.0418   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231   -3.1217    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -2.9610   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -1.4054   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -3.8010    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708   -1.0662    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -2.2105    3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -2.6173    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -3.3372    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -0.7206    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -0.1129    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.1853    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -1.3325    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    0.1825    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.4552    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.0459    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -0.9736   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -2.8314    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -1.7625    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -2.4597   -4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -1.9385   -5.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -1.3287   -4.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302   -0.9648   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -1.2206   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    2.4009    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    3.6253   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    5.1873    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617    6.1857    2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    5.3246    5.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    2.4620    4.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    1.5234    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 41  3  1  0
 48 42  1  0
 37 28  1  0
 37 32  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  6
  7 53  1  6
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  6
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  6
 16 68  1  0
 16 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  0
 21 74  1  0
 21 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  6
 27 80  1  0
 27 81  1  0
 31 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 40 87  1  0
 41 88  1  6
 43 89  1  0
 44 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
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       0.313   2.218  -2.880  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.005   2.921  -1.740  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.103   2.144  -0.558  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.198   1.981   0.113  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.356   2.580   1.230  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.220   1.251  -0.365  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.965   1.374  -1.514  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.216   2.211  -1.165  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.407   0.071  -2.156  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.282  -0.782  -2.614  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.573  -0.552  -1.560  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.594  -1.554  -0.696  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.922  -2.072  -0.184  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.320  -2.125  -0.261  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.488  -2.880   1.074  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.292  -2.126   2.076  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.166  -3.298   1.614  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.224  -4.357   2.344  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.926  -2.713   1.436  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.496  -1.356   1.682  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.357  -0.624   2.686  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.875  -1.371   2.303  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.916  -1.867   3.477  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.038  -0.890   1.676  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.187  -0.544   2.499  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.202  -0.709   0.240  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.130  -1.853  -0.153  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.488  -1.927  -1.554  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.689  -2.259  -2.624  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       0.969  -2.647  -2.601  0.00  0.00          Cl+0
HETATM   31  N   UNK     0       3.408  -2.256  -3.759  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.694  -1.921  -3.455  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.837  -1.776  -4.198  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.061  -1.434  -3.661  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.092  -1.236  -2.298  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.972  -1.370  -1.520  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.756  -1.715  -2.092  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.691   0.621  -0.157  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.534   0.565  -1.142  0.00  0.00           O+0
HETATM   40  N   UNK     0       2.412   1.883   0.330  0.00  0.00           N+0
HETATM   41  C   UNK     0       1.209   2.692   0.281  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.828   3.267   1.582  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.402   4.599   1.714  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.059   5.157   2.910  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.126   4.401   4.056  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.207   4.901   5.307  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.537   3.094   3.979  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.879   2.552   2.748  0.00  0.00           C+0
HETATM   49  H   UNK     0       0.194   2.936  -3.732  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.303   1.349  -3.092  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.403   2.000  -2.860  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.370   1.122  -0.966  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.481   1.963  -2.320  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.657   2.670  -2.049  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.952   1.469  -0.767  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.937   2.931  -0.378  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.827   0.469  -3.161  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.393  -0.824  -1.984  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.869  -0.365  -3.591  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.692  -1.761  -2.940  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.595  -0.182  -1.821  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.364  -1.416   0.579  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.677  -2.042  -1.031  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.823  -3.122   0.053  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.950  -2.961  -0.931  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.544  -1.405  -0.024  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.096  -3.801   0.812  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.371  -1.066   1.843  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.741  -2.211   3.063  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.276  -2.617   2.323  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.140  -3.337   1.064  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.438  -0.721   0.791  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.216  -0.113   2.256  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.737   0.185   3.173  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.565  -1.333   3.505  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.857   0.183   2.010  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.785  -1.455   2.713  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.860  -0.046   3.457  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.241  -0.974  -0.295  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.658  -2.831   0.159  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.007  -1.763   0.534  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.119  -2.460  -4.743  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.782  -1.938  -5.269  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.947  -1.329  -4.286  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.030  -0.965  -1.821  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.973  -1.221  -0.458  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.212   2.401   0.827  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.573   3.625  -0.301  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.351   5.187   0.814  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.262   6.186   2.956  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.540   5.325   5.835  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.601   2.462   4.874  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.196   1.523   2.731  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   41   52                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   53                                             
CONECT    8    7   54   55   56                                             
CONECT    9    7   10   11   57                                             
CONECT   10    9   58   59   60                                             
CONECT   11    9   12   61                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   62   63   64                                             
CONECT   14   12   15   65   66                                             
CONECT   15   14   16   17   67                                             
CONECT   16   15   68   69   70                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   71                                                  
CONECT   20   19   21   22   72                                             
CONECT   21   20   73   74   75                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   76   77   78                                             
CONECT   26   24   27   38   79                                             
CONECT   27   26   28   80   81                                             
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   82                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   83                                                  
CONECT   34   33   35   84                                                  
CONECT   35   34   36   85                                                  
CONECT   36   35   37   86                                                  
CONECT   37   36   28   32                                                  
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   87                                                  
CONECT   41   40   42    3   88                                             
CONECT   42   41   43   48                                                  
CONECT   43   42   44   89                                                  
CONECT   44   43   45   90                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   91                                                       
CONECT   47   45   48   92                                                  
CONECT   48   47   42   93                                                  
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   31                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   48                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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 37 28  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  6
  7 53  1  6
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  6
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 14 66  1  0
 15 67  1  6
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 19 71  1  0
 20 72  1  6
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 25 76  1  0
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 25 78  1  0
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 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 40 87  1  0
 41 88  1  6
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 44 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅ClN₄O₇

Average Mass

681.2300 Da

Monoisotopic Mass

680.29768 Da

IUPAC Name

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

Traditional Name

(3S,4R,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-3-methoxy-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

CO[C@H]1C(NC(=O)[C@@H](CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C/[C@H](C)[C@@H](C)OC1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H45ClN4O7/c1-19-16-20(2)23(5)48-36(46)31(47-7)30(24-12-14-25(42)15-13-24)40-34(44)29(18-27-26-10-8-9-11-28(26)39-32(27)37)41(6)35(45)22(4)38-33(43)21(3)17-19/h8-16,20-23,29-31,39,42H,17-18H2,1-7H3,(H,38,43)(H,40,44)/b19-16-/t20-,21-,22-,23+,29+,30?,31-/m0/s1

InChI Key

SRZJEPUYAKAFIE-IWAAHAGKSA-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	3.92	ALOGPS
logP	4.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	182.83 m³·mol⁻¹	ChemAxon
Polarizability	71.73 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

NPA014788

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438044

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 B (NP0023027)

MOL for NP0023027 (Chondramide B)

3D MOL for NP0023027 (Chondramide B)

3D SDF for NP0023027 (Chondramide B)

3D-SDF for NP0023027 (Chondramide B)

PDB for NP0023027 (Chondramide B)

3D PDB for NP0023027 (Chondramide B)

SMILES for NP0023027 (Chondramide B)

INCHI for NP0023027 (Chondramide B)

Structure for NP0023027 (Chondramide B)

3D Structure for NP0023027 (Chondramide B)