NP-MRD: Showing NP-Card for Celastramycin A (NP0004393)

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Record Information

Version

2.0

Created at

2020-12-09 01:52:06 UTC

Updated at

2021-07-15 16:49:04 UTC

NP-MRD ID

NP0004393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Celastramycin A

Provided By

NPAtlas

Description

CHEMBL3770082 belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Celastramycin A is found in Streptomyces. Based on a literature review very few articles have been published on CHEMBL3770082.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118063D          

 42 43  0  0  0  0            999 V2000
    5.6810   -0.1363   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -0.2782   -1.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4309    0.7344   -0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1142    0.7131   -1.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4798   -0.6434   -1.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1980   -0.9915    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2243   -0.0162    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.0175    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.9633    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    3.3072    3.1880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.8118    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.7070    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    0.7474    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.6683    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    1.6755    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -0.4331    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -1.7821    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -2.4266   -0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764   -1.5018   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.9218   -2.5550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -0.2644   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    1.2367   -1.7785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -0.1841    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.2243   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.7191    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.4609   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    0.9461   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.0105   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.3124   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    1.7653   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.4572    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    1.0915   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.4137   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.4453   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5511   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -0.9615    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -2.0144    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.1760    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    3.4797    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -2.2560    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -3.4524   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -1.9452   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23  7  1  0  0  0  0
 21 16  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  8 38  1  0  0  0  0
 12 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6810   -0.1363   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -0.2782   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    0.7344   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.7131   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -0.6434   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -0.9915    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.0162    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.0175    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.9633    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    3.3072    3.1880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.8118    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.7070    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    0.7474    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.6683    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    1.6755    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -0.4331    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -1.7821    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -2.4266   -0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764   -1.5018   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.9218   -2.5550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -0.2644   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    1.2367   -1.7785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -0.1841    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.2243   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.7191    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.4609   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    0.9461   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.0105   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.3124   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    1.7653   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.4572    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    1.0915   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.4137   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.4453   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5511   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -0.9615    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -2.0144    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.1760    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    3.4797    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -2.2560    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -3.4524   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -1.9452   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 13 23  2  0
 23 24  1  0
 23  7  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 24 42  1  0
M  END


  Mrv1652306242118063D          

 42 43  0  0  0  0            999 V2000
    5.6810   -0.1363   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -0.2782   -1.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4309    0.7344   -0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1142    0.7131   -1.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4798   -0.6434   -1.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1980   -0.9915    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2243   -0.0162    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.0175    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.9633    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    3.3072    3.1880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.8118    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.7070    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    0.7474    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.6683    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    1.6755    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -0.4331    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -1.7821    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -2.4266   -0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764   -1.5018   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.9218   -2.5550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -0.2644   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    1.2367   -1.7785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -0.1841    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.2243   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.7191    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.4609   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    0.9461   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.0105   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.3124   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    1.7653   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.4572    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    1.0915   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.4137   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.4453   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5511   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -0.9615    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -2.0144    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.1760    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    3.4797    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -2.2560    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -3.4524   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -1.9452   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23  7  1  0  0  0  0
 21 16  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  8 38  1  0  0  0  0
 12 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C([H])=C(C(O[H])=C1C(=O)C1=C([H])N([H])C(Cl)=C1Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Cl3NO3/c1-2-3-4-5-6-9-7-11(18)16(24)12(14(9)22)15(23)10-8-21-17(20)13(10)19/h7-8,21-22,24H,2-6H2,1H3

> <INCHI_KEY>
JCODZTWACRQCLZ-UHFFFAOYSA-N

> <FORMULA>
C17H18Cl3NO3

> <MOLECULAR_WEIGHT>
390.69

> <EXACT_MASS>
389.0352265

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82365942277876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-2-(4,5-dichloro-1H-pyrrole-3-carbonyl)-6-hexylbenzene-1,3-diol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
7.468761721666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.626199846739174

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.073145151308941

> <JCHEM_PKA_STRONGEST_BASIC>
-7.205438949176718

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
97.8158

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-2-(4,5-dichloro-1H-pyrrole-3-carbonyl)-6-hexylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6810   -0.1363   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -0.2782   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    0.7344   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.7131   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -0.6434   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -0.9915    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.0162    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.0175    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.9633    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    3.3072    3.1880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.8118    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.7070    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    0.7474    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.6683    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    1.6755    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -0.4331    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -1.7821    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -2.4266   -0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764   -1.5018   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.9218   -2.5550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -0.2644   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    1.2367   -1.7785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -0.1841    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.2243   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.7191    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.4609   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    0.9461   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.0105   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.3124   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    1.7653   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.4572    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    1.0915   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.4137   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.4453   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5511   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -0.9615    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -2.0144    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.1760    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    3.4797    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -2.2560    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -3.4524   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -1.9452   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 13 23  2  0
 23 24  1  0
 23  7  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.681  -0.136  -0.341  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.369  -0.278  -1.135  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.431   0.734  -0.460  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.114   0.713  -1.150  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.480  -0.643  -1.066  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.198  -0.992   0.363  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.224  -0.016   0.905  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.666   1.018   1.687  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.223   1.963   2.187  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       0.268   3.307   3.188  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -1.542   1.812   1.864  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.471   2.707   2.322  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.009   0.747   1.059  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.410   0.668   0.730  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.148   1.676   1.014  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.088  -0.433   0.108  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.122  -1.782   0.379  0.00  0.00           C+0
HETATM   18  N   UNK     0      -4.952  -2.427  -0.458  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.476  -1.502  -1.292  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -6.623  -1.922  -2.555  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      -4.970  -0.264  -0.975  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -5.357   1.237  -1.779  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      -1.114  -0.184   0.569  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.554  -1.224  -0.216  0.00  0.00           O+0
HETATM   25  H   UNK     0       5.636  -0.719   0.596  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.503  -0.461  -1.012  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.818   0.946  -0.156  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.551   0.011  -2.170  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.987  -1.312  -1.044  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.855   1.765  -0.608  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.410   0.457   0.586  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.166   1.091  -2.197  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.383   1.414  -0.642  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.084  -1.445  -1.574  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.528  -0.551  -1.664  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.095  -0.962   1.007  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.752  -2.014   0.453  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.709   1.176   1.978  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.175   3.480   2.900  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.558  -2.256   1.180  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.143  -3.452  -0.449  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.971  -1.945  -0.587  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   28   29                                             
CONECT    3    2    4   30   31                                             
CONECT    4    3    5   32   33                                             
CONECT    5    4    6   34   35                                             
CONECT    6    5    7   36   37                                             
CONECT    7    6    8   23                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   39                                                       
CONECT   13   11   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   40                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   16                                                  
CONECT   22   21                                                            
CONECT   23   13   24    7                                                  
CONECT   24   23   42                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39   12                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   24                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

RDKit          3D

42 43  0  0  0  0  0  0  0  0999 V2000
    5.6810   -0.1363   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -0.2782   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    0.7344   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.7131   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -0.6434   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -0.9915    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.0162    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.0175    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.9633    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    3.3072    3.1880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.8118    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.7070    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    0.7474    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    0.6683    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    1.6755    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -0.4331    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -1.7821    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -2.4266   -0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764   -1.5018   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.9218   -2.5550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -0.2644   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    1.2367   -1.7785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -0.1841    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.2243   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.7191    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.4609   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    0.9461   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.0105   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.3124   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    1.7653   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.4572    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    1.0915   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.4137   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.4453   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5511   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -0.9615    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -2.0144    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.1760    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    3.4797    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -2.2560    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -3.4524   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -1.9452   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 13 23  2  0
 23 24  1  0
 23  7  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 24 42  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈Cl₃NO₃

Average Mass

390.6900 Da

Monoisotopic Mass

389.03523 Da

IUPAC Name

4-chloro-2-(4,5-dichloro-1H-pyrrole-3-carbonyl)-6-hexylbenzene-1,3-diol

Traditional Name

4-chloro-2-(4,5-dichloro-1H-pyrrole-3-carbonyl)-6-hexylbenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCCC1=CC(Cl)=C(O)C(C(=O)C2=CNC(Cl)=C2Cl)=C1O

InChI Identifier

InChI=1S/C17H18Cl3NO3/c1-2-3-4-5-6-9-7-11(18)16(24)12(14(9)22)15(23)10-8-21-17(20)13(10)19/h7-8,21-22,24H,2-6H2,1H3

InChI Key

JCODZTWACRQCLZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Streptomyces	NPAtlas	12430026

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Benzoyl
4-halophenol
2-halophenol
2-chlorophenol
4-chlorophenol
Resorcinol
Chlorobenzene
Halobenzene
Phenol
Benzenoid
Substituted pyrrole
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Vinylogous amide
Pyrrole
Vinylogous acid
Vinylogous halide
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organohalogen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.89	ALOGPS
logP	7.47	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.07	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.82 m³·mol⁻¹	ChemAxon
Polarizability	38.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019909

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8332745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10157237

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Celastramycin A (NP0004393)

MOL for NP0004393 (Celastramycin A)

3D MOL for NP0004393 (Celastramycin A)

3D SDF for NP0004393 (Celastramycin A)

3D-SDF for NP0004393 (Celastramycin A)

PDB for NP0004393 (Celastramycin A)

3D PDB for NP0004393 (Celastramycin A)

SMILES for NP0004393 (Celastramycin A)

INCHI for NP0004393 (Celastramycin A)

Structure for NP0004393 (Celastramycin A)

3D Structure for NP0004393 (Celastramycin A)