NP-MRD: Showing NP-Card for SNF4435C (NP0003843)

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Record Information

Version

2.0

Created at

2020-12-09 01:24:20 UTC

Updated at

2021-07-15 16:47:31 UTC

NP-MRD ID

NP0003843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SNF4435C

Provided By

NPAtlas

Description

SNF4435C is found in Streptomyces spectabilis and Streptomyces spectabilis SNF4435. SNF4435C was first documented in 2001 (PMID: 11560371). Based on a literature review very few articles have been published on 2-methoxy-3,5-dimethyl-6-[(1R,5'R,6S,7S,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)spiro[bicyclo[4.2.0]Octane-7,3'-oxolane]-2,4-dien-5'-yl]-4H-pyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117503D          

 66 70  0  0  0  0            999 V2000
    5.8532    0.9793    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    1.4134    1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.5000    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    0.3203    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.5197   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.6986    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7232    0.1910    1.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6507    0.3983    0.4535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3997    0.2641   -0.9845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7628   -0.4093   -1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.8098    0.7993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1682    2.7015   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    3.4949   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    2.8533   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    2.1312   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8643   -4.7147   -0.3922 N   0  3  0  0  0  4  0  0  0  0  0  0
   -6.0155   -4.8015    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -5.6789   -1.1997 O   0  5  0  0  0  1  0  0  0  0  0  0
   -2.7766   -3.4382   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -2.3218   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.2758   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -2.2181   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -1.1243   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -1.7940   -1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.2198   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -0.0216   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001    1.5175    3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    1.2156    3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -0.0946    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -1.7648    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.1521    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.3759    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -0.2681   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    1.2834   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    2.1674    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    4.4343   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    3.7875   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    2.9539   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    3.5263   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    1.6006   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    3.3272   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    2.2939   -3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    0.8274    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    1.0413    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.4793    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    2.6966    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -0.3419    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007   -0.7858    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -2.7593    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -4.1885   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -2.3122   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -3.0415   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -2.7127   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -1.7446   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    0.6616    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -0.9752   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    0.4425   -1.0501 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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
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 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34  3  2  0  0  0  0
 10  6  1  0  0  0  0
 18 11  1  0  0  0  0
 29 21  1  0  0  0  0
 20  8  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  6 39  1  1  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 11 44  1  1  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
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 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
    5.8532    0.9793    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    1.4134    1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.5000    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    0.3203    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.5197   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.6986    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7232    0.1910    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0155   -4.8015    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -5.6789   -1.1997 O   0  0  0  0  0  1  0  0  0  0  0  0
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   -2.0319   -2.3218   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.2758   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6124   -1.7940   -1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6240   -0.3759    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -0.2681   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34  3  2  0
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 28 59  1  0
 29 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
M  CHG  2  25   1  27  -1
M  END


  Mrv1652306242117503D          

 66 70  0  0  0  0            999 V2000
    5.8532    0.9793    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    1.4134    1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.5000    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    0.3203    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3997    0.2641   -0.9845 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 23 24  2  0  0  0  0
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  5 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
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 34  3  2  0  0  0  0
 10  6  1  0  0  0  0
 18 11  1  0  0  0  0
 29 21  1  0  0  0  0
 20  8  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  6 39  1  1  0  0  0
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  9 43  1  0  0  0  0
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 19 54  1  0  0  0  0
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 20 56  1  1  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
NP0003843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])C([H])=C1[N+]([O-])=O)[C@]1([H])[C@@]2(C([H])=C(C([H])=C(C([H])([H])[H])[C@]2([H])[C@]11C([H])([H])O[C@@]([H])(C2=C(C(=O)C(=C(OC([H])([H])[H])O2)C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO6/c1-15-11-16(2)24-27(5,12-15)25(19-7-9-20(10-8-19)29(31)32)28(24)13-21(34-14-28)23-17(3)22(30)18(4)26(33-6)35-23/h7-12,21,24-25H,13-14H2,1-6H3/t21-,24+,25-,27-,28+/m1/s1

> <INCHI_KEY>
DXCYJJKWPZZHNZ-PAWAVCGOSA-N

> <FORMULA>
C28H31NO6

> <MOLECULAR_WEIGHT>
477.557

> <EXACT_MASS>
477.215137722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.51500144121907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(1R,5'R,6S,7S,8R)-5'-(6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-1,3,5-trimethylspiro[bicyclo[4.2.0]octane-7,3'-oxolane]-2,4-dien-8-yl]phenyl}nitro)-lambda1-oxidanyl

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.041942943333334

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.120368216650194

> <JCHEM_POLAR_SURFACE_AREA>
87.9

> <JCHEM_REFRACTIVITY>
144.40650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1R,5'R,6S,7S,8R)-5'-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-1,3,5-trimethylspiro[bicyclo[4.2.0]octane-7,3'-oxolane]-2,4-dien-8-yl]phenylnitro}-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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 35 65  1  0
 35 66  1  0
M  CHG  2  25   1  27  -1
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       5.853   0.979   2.921  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.312   1.413   1.681  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.705   0.500   0.800  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.403   0.320   0.802  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.838  -0.520  -0.008  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.347  -0.699   0.023  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.723   0.191   1.056  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.651   0.398   0.454  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.400   0.264  -0.985  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.763  -0.409  -1.157  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.214   1.810   0.799  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.168   2.701  -0.364  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.076   3.495  -0.592  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.158   2.853  -1.204  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.393   2.131  -1.001  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.507   2.299  -1.996  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.528   1.342   0.045  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.513   1.137   1.059  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.013   1.606   2.455  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.788  -0.186   1.143  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.526  -1.347   0.714  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.834  -1.510   1.155  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.587  -2.605   0.793  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.059  -3.600  -0.039  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.864  -4.715  -0.392  0.00  0.00           N+1
HETATM   26  O   UNK     0      -6.016  -4.801   0.032  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.351  -5.679  -1.200  0.00  0.00           O-1
HETATM   28  C   UNK     0      -2.777  -3.438  -0.470  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.032  -2.322  -0.091  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.547  -1.276  -0.918  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.863  -2.218  -1.820  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.927  -1.124  -0.962  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.612  -1.794  -1.776  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.482  -0.220  -0.082  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.949  -0.022  -0.089  0.00  0.00           C+0
HETATM   36  H   UNK     0       6.800   1.518   3.152  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.150   1.216   3.765  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.053  -0.095   2.841  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.141  -1.765   0.286  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.213   1.152   1.201  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.624  -0.376   2.028  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.205  -0.268  -1.554  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.312   1.283  -1.488  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.681   2.167   1.694  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.040   4.434  -0.004  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.135   3.788  -1.674  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.993   2.954  -0.364  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.066   3.526  -2.071  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.322   1.601  -1.808  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.923   3.327  -1.797  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.152   2.294  -3.027  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.518   0.827   0.090  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.420   1.041   3.182  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.090   1.479   2.555  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.804   2.697   2.473  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.531  -0.342   2.260  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.301  -0.786   1.805  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.605  -2.759   1.120  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.341  -4.189  -1.113  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.023  -2.312  -0.484  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.350  -3.042  -1.263  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.617  -2.713  -2.475  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.134  -1.745  -2.498  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.250   0.662   0.735  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.505  -0.975  -0.008  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.264   0.443  -1.050  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7   10   39                                             
CONECT    7    6    8   40   41                                             
CONECT    8    7    9   11   20                                             
CONECT    9    8   10   42   43                                             
CONECT   10    9    6                                                       
CONECT   11    8   12   18   44                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   45   46   47                                             
CONECT   14   12   15   48                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   49   50   51                                             
CONECT   17   15   18   52                                                  
CONECT   18   17   19   20   11                                             
CONECT   19   18   53   54   55                                             
CONECT   20   18   21    8   56                                             
CONECT   21   20   22   29                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   24   58                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29   59                                                  
CONECT   29   28   21   60                                                  
CONECT   30    5   31   32                                                  
CONECT   31   30   61   62   63                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35    3                                                  
CONECT   35   34   64   65   66                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
    5.8532    0.9793    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    1.4134    1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.5000    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    0.3203    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.5197   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.6986    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7232    0.1910    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    0.3983    0.4535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3997    0.2641   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -0.4093   -1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.8098    0.7993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1682    2.7015   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    3.4949   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    2.8533   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    2.1312   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    2.2989   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    1.3418    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.1369    1.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0126    1.6064    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.1859    1.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5262   -1.3466    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -1.5104    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -2.6046    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -3.6004   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -4.7147   -0.3922 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.0155   -4.8015    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -5.6789   -1.1997 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7766   -3.4382   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -2.3218   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.2758   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -2.2181   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -1.1243   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -1.7940   -1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.2198   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -0.0216   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001    1.5175    3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    1.2156    3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -0.0946    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -1.7648    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.1521    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.3759    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -0.2681   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    1.2834   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    2.1674    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    4.4343   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    3.7875   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    2.9539   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    3.5263   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    1.6006   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    3.3272   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    2.2939   -3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    0.8274    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    1.0413    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.4793    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    2.6966    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -0.3419    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007   -0.7858    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -2.7593    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -4.1885   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -2.3122   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -3.0415   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -2.7127   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -1.7446   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    0.6616    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -0.9752   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    0.4425   -1.0501 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
  8  7  1  1
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
  5 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34  3  2  0
 10  6  1  0
 18 11  1  0
 29 21  1  0
 20  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  1
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  1
 22 57  1  0
 23 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
M  CHG  2  25   1  27  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
SNF 4435C	MeSH

Chemical Formula

C₂₈H₃₁NO₆

Average Mass

477.5570 Da

Monoisotopic Mass

477.21514 Da

IUPAC Name

({4-[(1R,5'R,6S,7S,8R)-5'-(6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-1,3,5-trimethylspiro[bicyclo[4.2.0]octane-7,3'-oxolane]-2,4-dien-8-yl]phenyl}nitro)-lambda1-oxidanyl

Traditional Name

{4-[(1R,5'R,6S,7S,8R)-5'-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-1,3,5-trimethylspiro[bicyclo[4.2.0]octane-7,3'-oxolane]-2,4-dien-8-yl]phenylnitro}-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C[C@]2(CO1)[C@H]1C(C)=CC(C)=C[C@@]1(C)[C@H]2C1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C28H31NO6/c1-15-11-16(2)24-27(5,12-15)25(19-7-9-20(10-8-19)29(31)32)28(24)13-21(34-14-28)23-17(3)22(30)18(4)26(33-6)35-23/h7-12,21,24-25H,13-14H2,1-6H3/t21-,24+,25-,27-,28+/m1/s1

InChI Key

DXCYJJKWPZZHNZ-PAWAVCGOSA-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
Streptomyces spectabilis	NPAtlas	11560371
Streptomyces spectabilis SNF4435	Bacteria	KNApSAcK

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	4.88	ALOGPS
logP	5.04	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	87.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.41 m³·mol⁻¹	ChemAxon
Polarizability	52.52 Å³	ChemAxon
Number of Rings	5	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

NPA019666

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8088555

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9912904

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kurosawa K, Takahashi K, Tsuda E: SNF4435C and D, novel immunosuppressants produced by a strain of Streptomyces spectabilis. I. Taxonomy, fermentation, isolation and biological activities. J Antibiot (Tokyo). 2001 Jul;54(7):541-7. doi: 10.7164/antibiotics.54.541. [PubMed:11560371 ]

Showing NP-Card for SNF4435C (NP0003843)

MOL for NP0003843 (SNF4435C)

3D MOL for NP0003843 (SNF4435C)

3D SDF for NP0003843 (SNF4435C)

3D-SDF for NP0003843 (SNF4435C)

PDB for NP0003843 (SNF4435C)

3D PDB for NP0003843 (SNF4435C)

SMILES for NP0003843 (SNF4435C)

INCHI for NP0003843 (SNF4435C)

Structure for NP0003843 (SNF4435C)

3D Structure for NP0003843 (SNF4435C)