NP-MRD: Showing NP-Card for Arthrichitin H (NP0350665)

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Record Information

Version

2.0

Created at

2025-01-27 16:10:47 UTC

Updated at

2025-07-30 21:12:07 UTC

NP-MRD ID

NP0350665

Natural Product DOI

https://doi.org/10.57994/3644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arthrichitin H

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04262316182D          

 45 47  0  0  1  0            999 V2000
   -1.4551    1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.2698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1695   -0.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5398   -0.6757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8521   -1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -1.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -1.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1756   -1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254    0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -2.9823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8288   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4743   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1313   -4.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510   -4.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -2.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    0.5529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8573    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    1.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    0.8652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 17 22  1  0  0  0  0
  8 23  2  0  0  0  0
  7 24  1  6  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  5 29  2  0  0  0  0
  4 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 11 36  1  0  0  0  0
 32 37  2  0  0  0  0
  2 38  1  0  0  0  0
 38 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END


  Mrv2104 04262316182D          

 45 47  0  0  1  0            999 V2000
   -1.4551    1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.2698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1695   -0.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5398   -0.6757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8521   -1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -1.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -1.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1756   -1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254    0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -2.9823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8288   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4743   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -4.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510   -4.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -2.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    0.5529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8573    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    1.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    0.8652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
  8 23  2  0  0  0  0
  7 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  5 29  2  0  0  0  0
  4 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 11 36  1  0  0  0  0
 32 37  2  0  0  0  0
  2 38  1  0  0  0  0
 38 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350665

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N4O8/c1-4-5-6-7-8-9-12-20(2)29-21(3)30(41)35-25(15-16-28(39)40)31(42)36-26(32(43)37-27(19-38)33(44)45-29)17-22-18-34-24-14-11-10-13-23(22)24/h10-11,13-14,17-18,20-21,25,27,29,34,38H,4-9,12,15-16,19H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,39,40)/b26-17-/t20-,21+,25-,27?,29?/m1/s1

> <INCHI_KEY>
COHVUDZXPLMPDJ-CJXUJIIXSA-N

> <FORMULA>
C33H46N4O8

> <MOLECULAR_WEIGHT>
626.751

> <EXACT_MASS>
626.331564457

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.37230027053475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.4680305916666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.820679157761921

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023434510320931

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7436953985506293

> <JCHEM_POLAR_SURFACE_AREA>
186.91999999999996

> <JCHEM_REFRACTIVITY>
167.2493

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6Z,9R,12S,13S)-13-[(2R)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indol-3-ylmethylidene)-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      -2.716   2.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.716   0.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.050  -0.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.874  -1.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.457  -2.687   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.993  -2.573   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.369  -3.546   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.794  -2.963   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.002  -1.437   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -9.428  -0.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.635   0.672   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -11.061   1.255   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.645  -1.797   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.437  -3.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.081  -4.051   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -9.355  -5.567   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -10.881  -5.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.747  -7.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.283  -6.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.952  -5.547   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.085  -4.274   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.550  -4.388   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.225  -4.441   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.194  -5.076   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.432  -5.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.257  -7.522   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.845  -8.136   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.495  -8.438   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.647  -3.996   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.378  -0.895   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.349   1.392   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.775   1.975   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.992   1.032   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.200   2.558   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.626   3.141   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      -8.418   1.615   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      -5.983   3.501   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.382  -0.266   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.049   0.504   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.285  -0.266   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.619   0.504   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.952  -0.266   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.286   0.504   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.620  -0.266   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.953   0.504   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   14   17                                                  
CONECT   23    8                                                            
CONECT   24    7   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    5                                                            
CONECT   30    4                                                            
CONECT   31    3   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   11                                                       
CONECT   37   32                                                            
CONECT   38    2   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆N₄O₈

Average Mass

626.7510 Da

Monoisotopic Mass

626.33156 Da

IUPAC Name

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

Traditional Name

3-[(3S,6Z,9R,12S,13S)-13-[(2R)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indol-3-ylmethylidene)-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](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)\C(NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H]1C)=C\C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C33H46N4O8/c1-4-5-6-7-8-9-12-20(2)29-21(3)30(41)35-25(15-16-28(39)40)31(42)36-26(32(43)37-27(19-38)33(44)45-29)17-22-18-34-24-14-11-10-13-23(22)24/h10-11,13-14,17-18,20-21,25,27,29,34,38H,4-9,12,15-16,19H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,39,40)/b26-17-/t20-,21+,25-,27?,29?/m1/s1

InChI Key

COHVUDZXPLMPDJ-CJXUJIIXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 101 MHz, CD3OD, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 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
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
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
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 101 MHz, CD3OD, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 401 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 401 MHz, CD3OD, 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	3.47	ChemAxon
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.92 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	167.25 m³·mol⁻¹	ChemAxon
Polarizability	67.37 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 H (NP0350665)

MOL for NP0350665 (Arthrichitin H)

3D MOL for NP0350665 (Arthrichitin H)

3D SDF for NP0350665 (Arthrichitin H)

3D-SDF for NP0350665 (Arthrichitin H)

PDB for NP0350665 (Arthrichitin H)

3D PDB for NP0350665 (Arthrichitin H)

SMILES for NP0350665 (Arthrichitin H)

INCHI for NP0350665 (Arthrichitin H)

Structure for NP0350665 (Arthrichitin H)

3D Structure for NP0350665 (Arthrichitin H)