NP-MRD: Showing NP-Card for Chondramide A (NP0023026)

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Record Information

Version

2.0

Created at

2021-01-06 08:09:23 UTC

Updated at

2021-07-15 17:40:38 UTC

NP-MRD ID

NP0023026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chondramide A

Provided By

NPAtlas

Description

Chondramide A is found in Chondromyces. Chondramide A was first documented in 2010 (PMID: 20222097). Based on a literature review very few articles have been published on (3S,7R,10S,13S,17S,18R)-6,12-dihydroxy-4-(4-hydroxyphenyl)-7-[(1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione (PMID: 28134280) (PMID: 24020843) (PMID: 22012705).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108133D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042108133D          

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M  END
> <DATABASE_ID>
NP0023026

> <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([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N4O7/c1-20-16-21(2)24(5)47-36(45)32(46-7)31(25-12-14-27(41)15-13-25)39-34(43)30(18-26-19-37-29-11-9-8-10-28(26)29)40(6)35(44)23(4)38-33(42)22(3)17-20/h8-16,19,21-24,30-32,37,41H,17-18H2,1-7H3,(H,38,42)(H,39,43)/b20-16-/t21-,22-,23-,24+,30+,31-,32-/m0/s1

> <INCHI_KEY>
IEKCRWAFVYJECW-TYVWEWQESA-N

> <FORMULA>
C36H46N4O7

> <MOLECULAR_WEIGHT>
646.785

> <EXACT_MASS>
646.336649837

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.84186378282519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.135329881999999

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.30438601154596

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.474191870813563

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0423539005583802

> <JCHEM_POLAR_SURFACE_AREA>
150.05999999999997

> <JCHEM_REFRACTIVITY>
178.02759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,7R,10S,13S,15Z,17S,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-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
   -2.1273    2.9345   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    3.0088   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    1.8063   -0.1297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9447    1.4644    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.0281    2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    1.6012    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    1.1483    0.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0938    2.3728   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798    0.1484    1.1281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3138   -0.1287    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.7879    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -1.9041    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -2.7422    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -2.3241   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -2.0509   -1.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7598   -1.6216   -2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -3.2837   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -4.3743   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -3.3700   -1.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.7253   -1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5202   -3.5600    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -2.6568   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -3.3972   -2.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -1.8330   -1.6645 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -2.4046   -2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.5179   -1.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6002   -0.5062    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -1.1736    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -2.4403    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -2.6529    1.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661   -1.5550    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   -1.2718    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.0458    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836    0.9025    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    0.5959    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -0.6309    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.3667   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -0.0543   -2.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    1.5419   -1.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.7902    0.0874 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7536    3.1063    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    3.4835    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    4.6780    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    5.5568    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    6.7822    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    5.1998    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    3.9863    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    2.5016   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    2.3238   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    3.9865   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    0.9724   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    0.6688   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4085    2.2357   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253    2.5615    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    3.2961   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733    0.8534    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233    0.7583    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -0.9728    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -0.0582   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -0.5386    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.6169    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -2.3917    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -3.7963    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511   -2.1588   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -3.4678    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -1.2294   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -0.5860   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -2.2773   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -1.5742   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -3.9762   -2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -1.6741   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -4.0029    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -2.9021    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -4.3834    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.6977   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -3.2981   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -1.7020   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -0.0222   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.9129    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    0.5458    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -3.1763    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -3.5270    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   -2.0183    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311    0.1924    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.8749    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    1.3585   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    2.4125   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    1.0605    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    2.7704   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    4.9261    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    7.5794    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    5.8548    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    3.7381    1.4445 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
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 40  3  1  0
 47 41  1  0
 36 28  1  0
 36 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  6
  7 52  1  6
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  1
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  1
 16 67  1  0
 16 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  1
 21 72  1  0
 21 73  1  0
 21 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  6
 27 79  1  0
 27 80  1  0
 29 81  1  0
 30 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 35 86  1  0
 39 87  1  0
 40 88  1  1
 42 89  1  0
 43 90  1  0
 45 91  1  0
 46 92  1  0
 47 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      -2.127   2.934  -1.950  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.620   3.009  -0.674  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.248   1.806  -0.130  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.945   1.464   1.129  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.278   1.028   2.132  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.292   1.601   1.255  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.282   1.148   0.353  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.094   2.373  -0.022  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.180   0.148   1.128  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.314  -0.129   0.264  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.333  -0.788   1.758  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.837  -1.904   1.323  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.937  -2.742   2.218  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.156  -2.324  -0.024  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.044  -2.051  -1.038  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.760  -1.622  -2.303  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.265  -3.284  -1.326  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.933  -4.374  -1.243  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.919  -3.370  -1.667  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.201  -2.725  -1.007  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.520  -3.560   0.241  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.394  -2.657  -1.908  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.336  -3.397  -2.927  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.523  -1.833  -1.665  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.805  -2.405  -2.054  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.514  -0.518  -1.081  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.600  -0.506   0.411  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.893  -1.174   0.819  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.062  -2.440   1.333  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.390  -2.653   1.567  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.066  -1.555   1.216  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.412  -1.272   1.259  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.860  -0.046   0.833  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.984   0.903   0.362  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.629   0.596   0.326  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.163  -0.631   0.752  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.482   0.367  -1.665  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.044  -0.054  -2.807  0.00  0.00           O+0
HETATM   39  N   UNK     0       0.942   1.542  -1.175  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.274   1.790   0.087  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.754   3.106   0.610  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.089   3.483   0.439  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.587   4.678   0.913  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.768   5.557   1.584  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.260   6.782   2.075  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.450   5.200   1.760  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.055   3.986   1.279  0.00  0.00           C+0
HETATM   48  H   UNK     0      -1.385   2.502  -2.674  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.034   2.324  -2.046  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.291   3.986  -2.300  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.461   0.972  -0.867  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.848   0.669  -0.527  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.409   2.236  -1.077  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.925   2.562   0.662  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.456   3.296  -0.018  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.573   0.853   1.943  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.023   0.758   0.369  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.981  -0.973   0.542  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.123  -0.058  -0.841  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.027  -0.539   2.809  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.884  -2.617   1.869  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.983  -2.392   3.252  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.255  -3.796   2.088  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.151  -2.159  -0.416  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.151  -3.468   0.038  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.384  -1.229  -0.677  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.402  -0.586  -2.573  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.446  -2.277  -3.150  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.840  -1.574  -2.182  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.665  -3.976  -2.508  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.025  -1.674  -0.730  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.527  -4.003   0.172  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.421  -2.902   1.128  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.220  -4.383   0.377  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.787  -2.698  -3.145  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.074  -3.298  -1.432  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.638  -1.702  -1.959  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.490  -0.022  -1.395  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.754  -0.913   0.947  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.743   0.546   0.724  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.318  -3.176   1.536  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.797  -3.527   1.956  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.103  -2.018   1.630  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.931   0.192   0.863  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.347   1.875   0.025  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.960   1.359  -0.048  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.001   2.413  -1.794  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.442   1.061   0.867  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.723   2.770  -0.102  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.632   4.926   0.756  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.199   7.579   1.430  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.218   5.855   2.276  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.110   3.738   1.444  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40   51                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   52                                             
CONECT    8    7   53   54   55                                             
CONECT    9    7   10   11   56                                             
CONECT   10    9   57   58   59                                             
CONECT   11    9   12   60                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   61   62   63                                             
CONECT   14   12   15   64   65                                             
CONECT   15   14   16   17   66                                             
CONECT   16   15   67   68   69                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   70                                                  
CONECT   20   19   21   22   71                                             
CONECT   21   20   72   73   74                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   75   76   77                                             
CONECT   26   24   27   37   78                                             
CONECT   27   26   28   79   80                                             
CONECT   28   27   29   36                                                  
CONECT   29   28   30   81                                                  
CONECT   30   29   31   82                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   83                                                  
CONECT   33   32   34   84                                                  
CONECT   34   33   35   85                                                  
CONECT   35   34   36   86                                                  
CONECT   36   35   28   31                                                  
CONECT   37   26   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   87                                                  
CONECT   40   39   41    3   88                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   43   89                                                  
CONECT   43   42   44   90                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   91                                                       
CONECT   46   44   47   92                                                  
CONECT   47   46   41   93                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
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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 43 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆N₄O₇

Average Mass

646.7850 Da

Monoisotopic Mass

646.33665 Da

IUPAC Name

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

[H][C@]1(C)CC(C)=C[C@]([H])(C)[C@@]([H])(C)OC(=O)[C@@]([H])(OC)C([H])(N=C(O)[C@@]([H])(CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@]([H])(C)N=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H46N4O7/c1-20-16-21(2)24(5)47-36(45)32(46-7)31(25-12-14-27(41)15-13-25)39-34(43)30(18-26-19-37-29-11-9-8-10-28(26)29)40(6)35(44)23(4)38-33(42)22(3)17-20/h8-16,19,21-24,30-32,37,41H,17-18H2,1-7H3,(H,38,42)(H,39,43)/t21-,22-,23-,24+,30+,31?,32-/m0/s1

InChI Key

IEKCRWAFVYJECW-TYVWEWQESA-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

Species Where Detected

Species Name	Source	Reference
Chondromyces crocatus	KNApSAcK Database	22123792

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	3.7	ALOGPS
logP	4.14	ChemAxon
logS	-5.2	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	178.03 m³·mol⁻¹	ChemAxon
Polarizability	69.84 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

NPA007953

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pergola C, Schubert K, Pace S, Ziereisen J, Nikels F, Scherer O, Huttel S, Zahler S, Vollmar AM, Weinigel C, Rummler S, Muller R, Raasch M, Mosig A, Koeberle A, Werz O: Modulation of actin dynamics as potential macrophage subtype-targeting anti-tumour strategy. Sci Rep. 2017 Jan 30;7:41434. doi: 10.1038/srep41434. [PubMed:28134280 ]
Ma CI, Diraviyam K, Maier ME, Sept D, Sibley LD: Synthetic chondramide A analogues stabilize filamentous actin and block invasion by Toxoplasma gondii. J Nat Prod. 2013 Sep 27;76(9):1565-72. doi: 10.1021/np400196w. Epub 2013 Sep 10. [PubMed:24020843 ]
Zhdanko A, Schmauder A, Ma CI, Sibley LD, Sept D, Sasse F, Maier ME: Synthesis of chondramide A analogues with modified beta-tyrosine and their biological evaluation. Chemistry. 2011 Nov 18;17(47):13349-57. doi: 10.1002/chem.201101978. Epub 2011 Oct 20. [PubMed:22012705 ]
Schmauder A, Sibley LD, Maier ME: Total synthesis and configurational assignment of chondramide A. Chemistry. 2010 Apr 12;16(14):4328-36. doi: 10.1002/chem.200903500. [PubMed:20222097 ]

Showing NP-Card for Chondramide A (NP0023026)

MOL for NP0023026 (Chondramide A)

3D MOL for NP0023026 (Chondramide A)

3D SDF for NP0023026 (Chondramide A)

3D-SDF for NP0023026 (Chondramide A)

PDB for NP0023026 (Chondramide A)

3D PDB for NP0023026 (Chondramide A)

SMILES for NP0023026 (Chondramide A)

INCHI for NP0023026 (Chondramide A)

Structure for NP0023026 (Chondramide A)

3D Structure for NP0023026 (Chondramide A)