NP-MRD: Showing NP-Card for (3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione (NP0293513)

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Record Information

Version

2.0

Created at

2022-09-10 01:33:25 UTC

Updated at

2022-09-10 01:33:25 UTC

NP-MRD ID

NP0293513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione

Description

(3S,4R,7S,10R,13R,15Z,17S,18S)-7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione is found in Chondromyces crocatus. Based on a literature review very few articles have been published on (3S,4R,7S,10R,13R,15Z,17S,18S)-7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203332D          

 48 51  0  0  1  0            999 V2000
    6.6505    4.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    4.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124    3.9740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4575    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    5.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    5.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165    5.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0714    4.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685    5.8133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1136    6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4304    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    4.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784    4.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9403    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8362    2.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2223    2.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1801    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9325    4.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    4.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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M  END

     RDKit          3D

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 25 78  1  0
 20 72  1  1
 21 73  1  0
 21 74  1  0
 21 75  1  0
 18 71  1  0
 15 67  1  1
 16 68  1  0
 16 69  1  0
 16 70  1  0
 14 65  1  0
 14 66  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 11 61  1  0
  9 57  1  1
 10 58  1  0
 10 59  1  0
 10 60  1  0
  7 53  1  1
  8 54  1  0
  8 55  1  0
  8 56  1  0
 43 89  1  0
 44 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
M  END


  Mrv1652309102203332D          

 48 51  0  0  1  0            999 V2000
    6.6505    4.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    4.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124    3.9740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4575    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    5.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    5.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165    5.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0714    4.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685    5.8133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1136    6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4304    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    4.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784    4.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9403    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743    3.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362    2.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2842    1.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5391    0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    2.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    1.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182    1.1785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5662    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -0.8866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -1.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153    2.5763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    3.3609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3534    3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    4.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    4.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  4  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 32 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  4  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](N=C(O)[C@H](CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)[C@@H](C)N=C(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-OTWJILRBSA-N

> <FORMULA>
C36H45ClN4O7

> <MOLECULAR_WEIGHT>
681.23

> <EXACT_MASS>
680.2976775

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
72.04523451301924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.604363150271395

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.129206802633434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.623621723773112

> <JCHEM_PKA_STRONGEST_BASIC>
5.9543150670443605

> <JCHEM_POLAR_SURFACE_AREA>
157.04

> <JCHEM_REFRACTIVITY>
183.87689999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      12.414   9.203   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.890   7.738   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.397   7.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.921   8.883   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.890  10.027   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.951  10.027   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.457   9.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.933   8.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.488  10.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.012  12.316   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.994  10.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.470   9.067   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.976   8.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.440   7.922   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.916   6.458   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.422   6.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.885   5.313   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.379   5.633   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      18.361   3.848   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      17.331   2.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.806   1.239   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.824   3.024   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.348   4.489   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      14.794   1.880   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      15.270   0.415   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.287   2.200   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.257   1.056   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.733  -0.409   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.828  -1.655   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      10.288  -1.655   0.000  0.00  0.00          Cl+0
HETATM   31  N   UNK     0      12.733  -2.901   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      14.197  -2.425   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.531  -3.195   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.865  -2.425   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.865  -0.885   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.531  -0.115   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.197  -0.885   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.811   3.665   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.305   3.985   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      13.842   4.809   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      13.366   6.274   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.860   6.594   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.829   5.449   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.323   5.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.847   7.234   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.341   7.554   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.877   8.379   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.384   8.058   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   28   32                                                  
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40    3   42                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅ClN₄O₇

Average Mass

681.2300 Da

Monoisotopic Mass

680.29768 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](N=C(O)[C@H](CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)[C@@H](C)N=C(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-OTWJILRBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 crocatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolide
Macrolactam
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrole
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.6	ChemAxon
pKa (Strongest Acidic)	2.62	ChemAxon
pKa (Strongest Basic)	5.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	183.88 m³·mol⁻¹	ChemAxon
Polarizability	72.05 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

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

162945443

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione (NP0293513)

MOL for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D MOL for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D SDF for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D-SDF for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

PDB for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D PDB for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

SMILES for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

INCHI for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

Structure for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D Structure for NP0293513 ((3s,4r,7s,10r,13r,15z,17s,18s)-7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)