NP-MRD: Showing NP-Card for arthrichitin I (NP0351137)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-06-06 19:05:17 UTC

Updated at

2025-10-03 03:35:13 UTC

NP-MRD ID

NP0351137

Natural Product DOI

https://doi.org/10.57994/4126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arthrichitin I

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03192321282D          

 51 53  0  0  1  0            999 V2000
   12.5945   -1.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2822   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8090    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2611    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7460    1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2611    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8634    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0349    3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8195    3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4326    3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0554    1.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097   -0.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -0.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.1862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1427   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -2.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9677   -4.0441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1427   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -3.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6177   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -2.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -1.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6800   -1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1080   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9328   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3607   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1855   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3297   -1.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4382   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952   -1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0477   -1.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  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  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  2  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 23 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 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
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 41 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  2  0  0  0  0
 39 50  2  0  0  0  0
 20 51  2  0  0  0  0
M  END


  Mrv2104 03192321282D          

 51 53  0  0  1  0            999 V2000
   12.5945   -1.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2822   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8090    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2611    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7460    1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2611    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8634    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0349    3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8195    3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4326    3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0554    1.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097   -0.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -0.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.1862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1427   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -2.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9677   -4.0441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1427   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -3.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6177   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -2.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -1.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6800   -1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1080   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9328   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3607   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1855   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3297   -1.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4382   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952   -1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0477   -1.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  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  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  2  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 23 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 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
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 41 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  2  0  0  0  0
 39 50  2  0  0  0  0
 20 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351137

> <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)OC)NC(=O)[C@H]1C)C(=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H50N4O11/c1-5-6-7-8-9-10-13-23(20-50-22(3)42)32-21(2)33(45)38-27(16-17-29(43)49-4)34(46)40-30(35(47)39-28(19-41)36(48)51-32)31(44)25-18-37-26-15-12-11-14-24(25)26/h11-12,14-15,18,21,23,27-28,30,32,37,41H,5-10,13,16-17,19-20H2,1-4H3,(H,38,45)(H,39,47)(H,40,46)/t21-,23-,27+,28-,30-,32+/m0/s1

> <INCHI_KEY>
PHYMPQGJVZVTEP-NCEUCPEKSA-N

> <FORMULA>
C36H50N4O11

> <MOLECULAR_WEIGHT>
714.813

> <EXACT_MASS>
714.347608446

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.4725584603693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 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]propanoate

> <JCHEM_LOGP>
2.2807620239999977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.650753822336558

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059982474351026

> <JCHEM_PKA_STRONGEST_BASIC>
-1.10375587462629

> <JCHEM_POLAR_SURFACE_AREA>
219.28999999999996

> <JCHEM_REFRACTIVITY>
182.11560000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 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]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-23         0                                  
HETATM    1  O   UNK     0      23.510  -2.233   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.927  -0.807   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.071   0.223   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.910   1.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.156   2.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.621   2.184   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      27.526   3.430   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      26.621   4.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.156   4.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.012   5.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.332   6.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.796   7.213   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.941   6.182   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.503   2.381   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      25.405  -0.547   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      21.243  -0.881   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      20.473  -2.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.933  -2.214   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.163  -0.881   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.243  -3.548   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.473  -4.882   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.243  -6.215   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.473  -7.549   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.933  -7.549   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.163  -8.883   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.623  -8.883   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.853 -10.216   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.313 -10.216   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.543 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.233 -12.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.243  -8.883   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.473 -10.216   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.243 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.783 -11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.473 -12.884   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.783  -6.215   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.553  -7.549   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.553  -4.882   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      25.093  -4.882   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      25.863  -3.548   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.403  -3.581   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.202  -2.265   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.741  -2.298   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.540  -0.982   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      32.080  -1.015   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      30.482  -3.648   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      25.085  -2.053   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      23.698  -2.722   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.783  -3.548   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      22.489  -2.643   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4                                                            
CONECT   15    3   48                                                       
CONECT   16    2   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   51                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   23   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   22   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   50                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   41   15   49                                                  
CONECT   49   48                                                            
CONECT   50   39                                                            
CONECT   51   20                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₀N₄O₁₁

Average Mass

714.8130 Da

Monoisotopic Mass

714.34761 Da

IUPAC Name

methyl 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]propanoate

Traditional Name

methyl 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]propanoate

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)OC)NC(=O)[C@H]1C)C(=O)C1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C36H50N4O11/c1-5-6-7-8-9-10-13-23(20-50-22(3)42)32-21(2)33(45)38-27(16-17-29(43)49-4)34(46)40-30(35(47)39-28(19-41)36(48)51-32)31(44)25-18-37-26-15-12-11-14-24(25)26/h11-12,14-15,18,21,23,27-28,30,32,37,41H,5-10,13,16-17,19-20H2,1-4H3,(H,38,45)(H,39,47)(H,40,46)/t21-,23-,27+,28-,30-,32+/m0/s1

InChI Key

PHYMPQGJVZVTEP-NCEUCPEKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-06-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-06-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-06-04	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-06-04	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-06-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-06-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-06-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus fumigatus and Penicillium sp. Aspergillus fumigatus and Penicillium sp.		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	2.28	ChemAxon
pKa (Strongest Acidic)	10.06	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	219.29 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	182.12 m³·mol⁻¹	ChemAxon
Polarizability	76.47 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 I (NP0351137)

MOL for NP0351137 (arthrichitin I)

3D MOL for NP0351137 (arthrichitin I)

3D SDF for NP0351137 (arthrichitin I)

3D-SDF for NP0351137 (arthrichitin I)

PDB for NP0351137 (arthrichitin I)

3D PDB for NP0351137 (arthrichitin I)

SMILES for NP0351137 (arthrichitin I)

INCHI for NP0351137 (arthrichitin I)

Structure for NP0351137 (arthrichitin I)

3D Structure for NP0351137 (arthrichitin I)