NP-MRD: Showing NP-Card for Arthrichitin E (NP0350662)

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Record Information

Version

2.0

Created at

2025-01-27 16:08:16 UTC

Updated at

2025-07-30 21:11:50 UTC

NP-MRD ID

NP0350662

Natural Product DOI

https://doi.org/10.57994/3641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arthrichitin E

Description

Based on a literature review very few articles have been published on Arthrichitin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04262316162D          

 50 52  0  0  1  0            999 V2000
    0.0010    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2971    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    3.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0121    4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    4.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    3.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6617    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    5.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    5.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    7.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    7.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    5.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    4.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    3.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    5.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    1.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4624    0.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2874    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    2.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4245    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    2.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
  9 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  2  0  0  0  0
  5 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 28  2  0  0  0  0
 29  2  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 20 49  1  0  0  0  0
 45 50  2  0  0  0  0
M  END


  Mrv2104 04262316162D          

 50 52  0  0  1  0            999 V2000
    0.0010    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2971    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    3.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0121    4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    4.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    3.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6617    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    5.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    5.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    7.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    7.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    5.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    4.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    3.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    5.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    1.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4624    0.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2874    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    2.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4245    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    2.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
  9 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  2  0  0  0  0
  5 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 28  2  0  0  0  0
 29  2  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 20 49  1  0  0  0  0
 45 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC[C@@H](COC(C)=O)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H]1C)C(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N4O11/c1-4-5-6-7-8-9-12-22(19-49-21(3)41)31-20(2)32(45)37-26(15-16-28(42)43)33(46)39-29(34(47)38-27(18-40)35(48)50-31)30(44)24-17-36-25-14-11-10-13-23(24)25/h10-11,13-14,17,20,22,26-27,29,31,36,40H,4-9,12,15-16,18-19H2,1-3H3,(H,37,45)(H,38,47)(H,39,46)(H,42,43)/t20-,22-,26?,27-,29?,31+/m0/s1

> <INCHI_KEY>
XEZRGBPWCSABGE-VCOZWFAJSA-N

> <FORMULA>
C35H48N4O11

> <MOLECULAR_WEIGHT>
700.786

> <EXACT_MASS>
700.331958382

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.36160353809886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6S,9R,12S,13S)-13-[(2S)-1-(acetyloxy)decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoic acid

> <JCHEM_LOGP>
2.134867967999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.091988657742538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.872964080026481

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1038555365236484

> <JCHEM_POLAR_SURFACE_AREA>
230.28999999999996

> <JCHEM_REFRACTIVITY>
177.34650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9R,12S,13S)-13-[(2S)-1-(acetyloxy)decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-23         0                                  
HETATM    1  C   UNK     0       0.002   5.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.967   4.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.421   4.741   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.388   6.281   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.913   6.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.023   8.127   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.562   8.093   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.303   6.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.102   8.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.361   9.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.833   9.604   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.546  11.117   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.896  11.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.249  13.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.723  13.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.845  12.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.492  11.247   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.018  10.803   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.641   8.026   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.843   6.710   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.263   7.305   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.689   9.492   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.830   7.963   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.360   7.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.276   9.026   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.662  10.438   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.806   8.851   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.687   3.863   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.093   2.793   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.863   1.459   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.403   1.459   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.173   0.126   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.713   0.126   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.483  -1.208   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.023  -1.208   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.793  -2.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.333  -2.542   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.103  -3.875   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.093   0.126   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.863  -1.208   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.093  -2.542   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.447  -2.542   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.863  -3.875   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.446   2.760   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.245   4.076   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.785   4.043   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.526   2.693   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.065   2.659   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       4.584   5.359   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0       1.504   5.426   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10   13                                                  
CONECT   19    9                                                            
CONECT   20    8   21   49                                                  
CONECT   21   20                                                            
CONECT   22    6                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    3                                                            
CONECT   29    2   30   44                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   30   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   29   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   20                                                       
CONECT   50   45                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈N₄O₁₁

Average Mass

700.7860 Da

Monoisotopic Mass

700.33196 Da

IUPAC Name

3-[(3S,6S,9R,12S,13S)-13-[(2S)-1-(acetyloxy)decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoic acid

Traditional Name

3-[(3S,6S,9R,12S,13S)-13-[(2S)-1-(acetyloxy)decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC[C@@H](COC(C)=O)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H]1C)C(=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C35H48N4O11/c1-4-5-6-7-8-9-12-22(19-49-21(3)41)31-20(2)32(45)37-26(15-16-28(42)43)33(46)39-29(34(47)38-27(18-40)35(48)50-31)30(44)24-17-36-25-14-11-10-13-23(24)25/h10-11,13-14,17,20,22,26-27,29,31,36,40H,4-9,12,15-16,18-19H2,1-3H3,(H,37,45)(H,38,47)(H,39,46)(H,42,43)/t20-,22-,26?,27-,29?,31+/m0/s1

InChI Key

XEZRGBPWCSABGE-VCOZWFAJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 399 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 100 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 399 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 399 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
HETLOC NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 100 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 399 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talaromyces gwangjuensis		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.13	ChemAxon
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	230.29 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	177.35 m³·mol⁻¹	ChemAxon
Polarizability	74.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Arthrichitin E (NP0350662)

MOL for NP0350662 (Arthrichitin E)

3D MOL for NP0350662 (Arthrichitin E)

3D SDF for NP0350662 (Arthrichitin E)

3D-SDF for NP0350662 (Arthrichitin E)

PDB for NP0350662 (Arthrichitin E)

3D PDB for NP0350662 (Arthrichitin E)

SMILES for NP0350662 (Arthrichitin E)

INCHI for NP0350662 (Arthrichitin E)

Structure for NP0350662 (Arthrichitin E)

3D Structure for NP0350662 (Arthrichitin E)