NP-MRD: Showing NP-Card for Actinoplanone E (NP0021126)

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Record Information

Version

1.0

Created at

2021-01-06 06:25:11 UTC

Updated at

2021-07-15 17:35:31 UTC

NP-MRD ID

NP0021126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Actinoplanone E

Provided By

NPAtlas

Description

Actinoplanone E is found in Actinoplanes. It was first documented in 1988 (PMID: 3403368). Based on a literature review very few articles have been published on (13S,21R,22S,24S)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(propan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120413D          

 73 79  0  0  0  0            999 V2000
    4.7483    4.3203    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    3.1121   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    2.7766   -1.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3908    2.6189   -2.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3431    1.4643   -2.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4260    0.7223   -3.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.5285   -1.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6870    0.9562   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199    0.0828    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.3474   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -0.8030   -0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.9302   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8510   -2.3316   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5917   -4.4590    0.3911 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9694   -3.3521   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    4.3355    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0666    5.1870   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    3.5592   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    2.4375   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3946   -1.2878   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -1.0732    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8960   -2.6478    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6868    3.7853    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9734    2.5748    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3026    3.3556    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    1.0667    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    2.2319    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672    2.8373    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    1.7046   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -4.7138   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -4.4158    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -4.3157   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2946   -4.5038    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 43 44  1  0  0  0  0
 21  3  1  0  0  0  0
 38 22  1  0  0  0  0
 21 10  2  0  0  0  0
 37 25  1  0  0  0  0
 18 12  1  0  0  0  0
 44 13  1  0  0  0  0
 41 14  1  0  0  0  0
  1 45  1  0  0  0  0
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  3 48  1  6  0  0  0
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  9 54  1  0  0  0  0
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 17 57  1  0  0  0  0
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 40 70  1  0  0  0  0
 41 71  1  6  0  0  0
 43 72  1  0  0  0  0
 43 73  1  0  0  0  0
M  END

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
    4.7483    4.3203    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    3.1121   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    2.7766   -1.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3908    2.6189   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.4643   -2.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4260    0.7223   -3.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.5285   -1.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6870    0.9562   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8510   -2.3316   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8065    1.4935   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.4501    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 51  1  1
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 34 67  1  0
 39 68  1  0
 40 69  1  0
 40 70  1  0
 41 71  1  6
 43 72  1  0
 43 73  1  0
M  END


  Mrv1652306242120413D          

 73 79  0  0  0  0            999 V2000
    4.7483    4.3203    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    3.1121   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    2.7766   -1.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3908    2.6189   -2.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3431    1.4643   -2.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4260    0.7223   -3.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)N(N=C(C([H])([H])[H])C([H])([H])[H])C(=C(Cl)C2=C([H])C2=C1C1=C3C(OC([H])([H])O[C@@]3([H])C2([H])[H])=C2OC3=C(C(=O)C2=C1O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H29ClN2O10/c1-10(2)33-34-11(3)23(32)13-6-12-7-16-19-21(17(12)24(36)18(13)31(34)39)26(38)22-25(37)20-15(40-4)8-14(35)27(41-5)29(20)44-30(22)28(19)43-9-42-16/h6,14-16,27,35-36,38H,7-9H2,1-5H3/t14-,15-,16-,27+/m0/s1

> <INCHI_KEY>
RXQNODYVXOZZIK-OSLIRNSNSA-N

> <FORMULA>
C31H29ClN2O10

> <MOLECULAR_WEIGHT>
625.03

> <EXACT_MASS>
624.1510728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
65.07062611415253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13S,21R,22S,24S)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(propan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.9666414023333343

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.727840671193271

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8959187532300845

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32353837473330793

> <JCHEM_POLAR_SURFACE_AREA>
156.57999999999996

> <JCHEM_REFRACTIVITY>
159.998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13S,21R,22S,24S)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
    4.7483    4.3203    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5073    2.7766   -1.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3908    2.6189   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.4643   -2.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4260    0.7223   -3.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.5285   -1.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6870    0.9562   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199    0.0828    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4469   -3.7362   -0.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9694   -3.3521   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9475    3.5631   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642    1.8909   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    0.9462   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -0.4765   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3959   -0.0770   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405    0.5102    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.8793    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    2.1135   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199   -4.0635    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3946   -1.2878   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -1.0732    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8960   -2.6478    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6868    3.7853    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9734    2.5748    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3026    3.3556    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    1.0667    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    2.2319    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672    2.8373    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    1.7046   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -4.7138   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -4.4158    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -4.3157   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -5.4236   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -4.5038    1.2474 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
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 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 30 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 23 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 21  3  1  0
 38 22  1  0
 21 10  2  0
 37 25  1  0
 18 12  1  0
 44 13  1  0
 41 14  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  6
  4 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
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 34 67  1  0
 39 68  1  0
 40 69  1  0
 40 70  1  0
 41 71  1  6
 43 72  1  0
 43 73  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       4.748   4.320   0.443  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.174   3.112  -0.102  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.507   2.777  -1.258  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.391   2.619  -2.458  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.343   1.464  -2.355  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.426   0.722  -3.529  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.040   0.529  -1.230  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.687   0.956  -0.097  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.620   0.083   0.403  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.573   0.347  -1.015  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.015  -0.803  -0.821  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.715  -0.930  -0.634  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.210  -2.184  -0.437  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.851  -2.332  -0.240  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.012  -1.219  -0.242  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.503   0.040  -0.438  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.228   1.157  -0.454  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.896   0.173  -0.639  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.424   1.428  -0.840  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.801   2.482  -0.865  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.807   1.494  -1.031  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.411  -1.450   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.815  -2.775   0.221  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.143  -3.043   0.432  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.068  -2.028   0.429  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.409  -2.310   0.644  0.00  0.00           C+0
HETATM   27 Cl   UNK     0      -5.875  -3.970   0.915  0.00  0.00          Cl+0
HETATM   28  C   UNK     0      -6.329  -1.289   0.640  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.772  -1.558   0.867  0.00  0.00           C+0
HETATM   30  N   UNK     0      -5.972  -0.019   0.433  0.00  0.00           N+0
HETATM   31  N   UNK     0      -6.925   0.994   0.434  0.00  0.00           N+0
HETATM   32  C   UNK     0      -6.995   1.935   1.271  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.059   2.955   1.166  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.012   2.032   2.372  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.649   0.263   0.220  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.346   1.457   0.029  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.680  -0.734   0.214  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.314  -0.431  -0.007  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.019   0.851  -0.209  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.948  -3.951   0.265  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.447  -3.736  -0.059  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.312  -4.283   0.918  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.592  -4.459   0.391  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.969  -3.352  -0.417  0.00  0.00           O+0
HETATM   45  H   UNK     0       3.692   4.335   0.707  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.320   4.444   1.399  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.067   5.187  -0.191  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.741   3.559  -1.534  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.732   2.438  -3.333  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.947   3.563  -2.703  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.364   1.891  -2.170  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.671   0.946  -4.142  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.449  -0.477  -1.486  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.396  -0.077  -0.394  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.040   0.510   1.325  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.096  -0.879   0.638  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.065   2.114  -0.574  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.520  -4.064   0.610  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.395  -1.288  -0.004  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.137  -1.073   1.811  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.896  -2.648   1.019  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.687   3.785   0.502  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.973   2.575   0.673  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.303   3.356   2.171  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.475   1.067   2.506  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.551   2.232   3.338  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.267   2.837   2.223  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.490   1.705  -0.255  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.419  -4.714  -0.425  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.095  -4.416   1.280  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.719  -4.316  -0.992  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.650  -5.424  -0.144  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.295  -4.504   1.247  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   21   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6    7   51                                             
CONECT    6    5   52                                                       
CONECT    7    5    8   10   53                                             
CONECT    8    7    9                                                       
CONECT    9    8   54   55   56                                             
CONECT   10    7   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   44                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   57                                                       
CONECT   18   16   19   12                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    3   10                                                  
CONECT   22   15   23   38                                                  
CONECT   23   22   24   40                                                  
CONECT   24   23   25   58                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   59   60   61                                             
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   62   63   64                                             
CONECT   34   32   65   66   67                                             
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   25                                                  
CONECT   38   37   39   22                                                  
CONECT   39   38   68                                                       
CONECT   40   23   41   69   70                                             
CONECT   41   40   42   14   71                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   72   73                                             
CONECT   44   43   13                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   17                                                            
CONECT   58   24                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   43                                                            
CONECT   73   43                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  158    0
END

RDKit          3D

73 79  0  0  0  0  0  0  0  0999 V2000
    4.7483    4.3203    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    3.1121   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3908    2.6189   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.4643   -2.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4260    0.7223   -3.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.5285   -1.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6870    0.9562   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199    0.0828    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.3474   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -0.8030   -0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.9302   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -2.1844   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -2.3316   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -1.2186   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.0404   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.1571   -0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.1733   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.4282   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    2.4819   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    1.4935   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.4501    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -2.7753    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -3.0429    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -2.0280    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089   -2.3100    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755   -3.9696    0.9150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -1.2894    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7723   -1.5581    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -0.0193    0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254    0.9940    0.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949    1.9351    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0594    2.9555    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124    2.0323    2.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    0.2629    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.4574    0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -0.7337    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.4306   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.8506   -0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -3.9514    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -3.7362   -0.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3121   -4.2830    0.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -4.4590    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -3.3521   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    4.3355    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    4.4436    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    5.1870   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    3.5592   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    2.4375   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    3.5631   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642    1.8909   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    0.9462   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -0.4765   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3959   -0.0770   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405    0.5102    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.8793    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    2.1135   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199   -4.0635    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3946   -1.2878   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -1.0732    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8960   -2.6478    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6868    3.7853    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9734    2.5748    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3026    3.3556    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    1.0667    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    2.2319    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672    2.8373    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    1.7046   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -4.7138   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -4.4158    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -4.3157   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -5.4236   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -4.5038    1.2474 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
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 15 16  1  0
 16 17  1  0
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 18 19  1  0
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 15 22  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
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 31 32  2  3
 32 33  1  0
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 30 35  1  0
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 35 37  1  0
 37 38  2  0
 38 39  1  0
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 40 41  1  0
 41 42  1  0
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 21  3  1  0
 38 22  1  0
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 37 25  1  0
 18 12  1  0
 44 13  1  0
 41 14  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  6
  4 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
  7 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
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 40 70  1  0
 41 71  1  6
 43 72  1  0
 43 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₂₉ClN₂O₁₀

Average Mass

625.0300 Da

Monoisotopic Mass

624.15107 Da

IUPAC Name

(13S,21R,22S,24S)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(propan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

Traditional Name

(13S,21R,22S,24S)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O)[C@@H](OC)C2=C1C(=O)C1=C(O2)C2=C3[C@H](CC4=C(C(O)=C5C(=O)N(N=C(C)C)C(C)=C(Cl)C5=C4)C3=C1O)OCO2

InChI Identifier

InChI=1S/C31H29ClN2O10/c1-10(2)33-34-11(3)23(32)13-6-12-7-16-19-21(17(12)24(36)18(13)31(34)39)26(38)22-25(37)20-15(40-4)8-14(35)27(41-5)29(20)44-30(22)28(19)43-9-42-16/h6,14-16,27,35-36,38H,7-9H2,1-5H3/t14-,15-,16-,27+/m0/s1

InChI Key

RXQNODYVXOZZIK-OSLIRNSNSA-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinoplanes	NPAtlas	3403368

Species Where Detected

Species Name	Source	Reference
Actinoplanes sp. R-304	KNApSAcK Database	22123792

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	2.83	ALOGPS
logP	2.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.58 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	160 m³·mol⁻¹	ChemAxon
Polarizability	65.07 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020789

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kobayashi K, Nishino C, Ohya J, Sato S, Mikawa T, Shiobara Y, Kodama M: Actinoplanones C, D, E, F and G, new cytotoxic polycyclic xanthones from Actinoplanes sp. J Antibiot (Tokyo). 1988 Jun;41(6):741-50. doi: 10.7164/antibiotics.41.741. [PubMed:3403368 ]

Showing NP-Card for Actinoplanone E (NP0021126)

MOL for NP0021126 (Actinoplanone E)

3D MOL for NP0021126 (Actinoplanone E)

3D SDF for NP0021126 (Actinoplanone E)

3D-SDF for NP0021126 (Actinoplanone E)

PDB for NP0021126 (Actinoplanone E)

3D PDB for NP0021126 (Actinoplanone E)

SMILES for NP0021126 (Actinoplanone E)

INCHI for NP0021126 (Actinoplanone E)

Structure for NP0021126 (Actinoplanone E)

3D Structure for NP0021126 (Actinoplanone E)