NP-MRD: Showing NP-Card for Incednine (NP0007510)

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Record Information

Version

1.0

Created at

2020-12-09 04:22:26 UTC

Updated at

2021-07-15 16:57:47 UTC

NP-MRD ID

NP0007510

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Incednine

Provided By

NPAtlas

Description

Incednine is found in Streptomyces. It was first documented in 2008 (PMID: 18205364).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

116118  0  0  0  0            999 V2000
  -10.4284    2.7855    2.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0387    1.6174    2.1408 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7255    1.7409    1.5775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6407    1.8628    2.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3266    1.6606    1.9411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2783    0.4147    1.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0121    0.3252    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -0.8357    0.7813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9299   -0.6228    1.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0632   -1.5643    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.0306   -0.4591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8315   -1.9651   -1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -1.8887   -0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0281    2.1703   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119523D          

116118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])O[C@@]([H])(O[C@@]2([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(=C([H])/C([H])([H])[C@@]([H])(N([H])C(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\[C@]2(O[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]1([H])N([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H63N3O8/c1-28-16-12-13-20-36(53-41-38(44-8)39(46)35(27-50-41)52-37-24-23-33(43-7)32(5)51-37)42(6,48)25-14-10-11-17-30(3)26-34(49-9)40(47)45-31(4)22-21-29(2)19-15-18-28/h10-21,25-26,31-33,35-39,41,43-44,46,48H,22-24,27H2,1-9H3,(H,45,47)/b11-10-,16-12-,19-15-,20-13-,25-14-,28-18-,29-21-,30-17-,34-26+/t31-,32+,33-,35+,36-,37-,38+,39-,41-,42+/m0/s1

> <INCHI_KEY>
VTEKRFJHUHAGJO-YCBBEILISA-N

> <FORMULA>
C42H63N3O8

> <MOLECULAR_WEIGHT>
737.979

> <EXACT_MASS>
737.461516001

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
83.66996435606995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5Z,7Z,9Z,11R,12S,13Z,15Z,17Z,19Z,21Z,24S)-11-hydroxy-12-{[(2S,3R,4R,5R)-4-hydroxy-5-{[(2S,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy}-3-(methylamino)oxan-2-yl]oxy}-3-methoxy-5,11,17,21,24-pentamethyl-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.237505214333334

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.78920712229894

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.164855667344053

> <JCHEM_PKA_STRONGEST_BASIC>
10.001710927406036

> <JCHEM_POLAR_SURFACE_AREA>
139.76999999999998

> <JCHEM_REFRACTIVITY>
218.92760000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,7Z,9Z,11R,12S,13Z,15Z,17Z,19Z,21Z,24S)-11-hydroxy-12-{[(2S,3R,4R,5R)-4-hydroxy-5-{[(2S,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy}-3-(methylamino)oxan-2-yl]oxy}-3-methoxy-5,11,17,21,24-pentamethyl-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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    0.1003   -1.0523   -3.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -3.1548   -2.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2190    0.7404   -1.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    1.6235   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328   -1.4605   -0.5955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6099   -2.7548   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5598    0.4903   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4922   -1.5955    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -1.7769    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -4.7027    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -3.9069    4.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -5.3576    3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -4.9313    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -3.8170   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -2.3012   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328   -2.7224   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058   -3.2351   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046   -1.5112   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486   -0.7245    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -0.9607    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -0.6979    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    1.2741    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    2.0685    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    2.6735    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    1.1465    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764    0.2262   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    4.6194   -3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    5.6882   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    6.1116   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    4.8442   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    3.7528    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    2.6334    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    1.9580    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    1.3875   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    2.5221   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    1.1388   -4.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -0.1136   -2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -2.0846   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -0.2836   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.6942   -4.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.6895   -3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -3.0520   -3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.9680   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    0.8036   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    2.5832   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    1.1496   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.8386   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -1.4047   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -3.3408   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5014   -0.3567    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641    0.0496   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9859    1.4904   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4070   -0.1446   -0.0206 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
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 29 30  1  0
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 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
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 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  6
 11 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
  6 51  1  0
 51 52  1  0
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 52  3  1  0
 49  8  1  0
 43 13  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  6
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  1
  8 64  1  1
  9 65  1  0
  9 66  1  0
 11 67  1  1
 13 68  1  1
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 19 73  1  0
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 37 94  1  0
 37 95  1  0
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 41100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
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 45105  1  0
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 48108  1  0
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 48110  1  0
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 52113  1  1
 53114  1  0
 53115  1  0
 53116  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.428   2.785   2.915  0.00  0.00           C+0
HETATM    2  N   UNK     0     -10.039   1.617   2.141  0.00  0.00           N+0
HETATM    3  C   UNK     0      -8.726   1.741   1.577  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.641   1.863   2.626  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.327   1.661   1.941  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.278   0.415   1.086  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.012   0.325   0.563  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.336  -0.836   0.781  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.930  -0.623   1.359  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.063  -1.564   0.824  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.613  -1.031  -0.459  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.832  -1.965  -1.028  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.589  -1.889  -0.863  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.795  -3.162  -0.123  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.387  -3.418   1.023  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.022  -2.491   1.872  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.281  -2.624   2.340  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.264  -3.635   2.159  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.680  -4.491   3.404  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.947  -3.985   1.093  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.926  -3.448  -0.230  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.783  -2.598  -0.798  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.954  -2.013  -0.198  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.354  -2.403  -0.685  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.984  -1.101   0.751  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.750  -0.517   1.360  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.693   0.996   1.001  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.058   1.738   2.116  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.080   1.123  -0.292  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.028   2.170  -1.198  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.587   1.989  -2.359  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.434   3.494  -1.068  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.229   4.618  -1.407  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.069   5.285  -2.642  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.202   3.734  -0.658  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.181   2.813  -0.261  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.788   2.807   1.216  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.446   1.995  -1.008  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.500   1.838  -2.423  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.098   0.947  -3.183  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.896  -0.182  -2.802  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.489  -1.367  -2.404  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.123  -1.831  -2.255  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.100  -1.052  -3.073  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.987  -3.155  -2.788  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.837  -0.637  -1.181  0.00  0.00           C+0
HETATM   47  N   UNK     0      -3.219   0.740  -1.199  0.00  0.00           N+0
HETATM   48  C   UNK     0      -2.338   1.624  -1.883  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.033  -1.460  -0.596  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.610  -2.755  -0.359  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.235   0.624   0.056  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.480   0.546   0.684  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.560   0.490  -0.363  0.00  0.00           C+0
HETATM   54  H   UNK     0     -10.206   3.728   2.413  0.00  0.00           H+0
HETATM   55  H   UNK     0     -10.010   2.706   3.934  0.00  0.00           H+0
HETATM   56  H   UNK     0     -11.551   2.737   2.999  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.068   0.808   2.807  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.671   2.655   0.943  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.769   1.099   3.409  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.646   2.854   3.087  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.456   1.676   2.650  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.173   2.542   1.265  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.532  -0.497   1.634  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.921  -1.549   1.338  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.601   0.375   1.027  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.003  -0.698   2.465  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.015  -0.192  -0.109  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.903  -1.012  -0.314  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.372  -4.040  -0.687  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.189  -4.521   1.300  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.492  -1.595   2.338  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.591  -1.777   3.003  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.738  -4.703   3.367  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.506  -3.907   4.325  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.999  -5.358   3.438  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.584  -4.931   1.292  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.151  -3.817  -0.943  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.636  -2.301  -1.880  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.333  -2.722  -1.742  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.706  -3.235  -0.083  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.005  -1.511  -0.652  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.949  -0.725   1.148  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.856  -0.961   0.835  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.687  -0.698   2.423  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.787   1.274   1.023  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.807   2.068   2.869  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.625   2.674   1.712  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.294   1.147   2.665  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.576   0.226  -0.605  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.252   4.619  -3.507  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.035   5.688  -2.765  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.781   6.112  -2.712  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.990   4.844  -0.612  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.985   3.753   1.704  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.688   2.633   1.299  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.243   1.958   1.750  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.660   1.387  -0.431  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.870   2.522  -3.062  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.005   1.139  -4.281  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.027  -0.114  -2.871  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.287  -2.085  -2.160  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.288  -0.284  -2.389  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.506  -0.694  -4.015  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.775  -1.690  -3.330  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.079  -3.052  -3.757  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.847  -0.968  -2.254  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.165   0.804  -1.632  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.854   2.583  -2.187  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.087   1.150  -2.879  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.397   1.839  -1.375  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.849  -1.405  -1.292  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.416  -3.341  -0.330  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.501  -0.357   1.345  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.164   0.050  -1.318  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.986   1.490  -0.597  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.407  -0.145  -0.021  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57                                                  
CONECT    3    2    4   52   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   51   63                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   49   64                                             
CONECT    9    8   10   65   66                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   46   67                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   43   68                                             
CONECT   14   13   15   69                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   71                                                  
CONECT   17   16   18   72                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   73   74   75                                             
CONECT   20   18   21   76                                                  
CONECT   21   20   22   77                                                  
CONECT   22   21   23   78                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   79   80   81                                             
CONECT   25   23   26   82                                                  
CONECT   26   25   27   83   84                                             
CONECT   27   26   28   29   85                                             
CONECT   28   27   86   87   88                                             
CONECT   29   27   30   89                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   90   91   92                                             
CONECT   35   32   36   93                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   94   95   96                                             
CONECT   38   36   39   97                                                  
CONECT   39   38   40   98                                                  
CONECT   40   39   41   99                                                  
CONECT   41   40   42  100                                                  
CONECT   42   41   43  101                                                  
CONECT   43   42   44   45   13                                             
CONECT   44   43  102  103  104                                             
CONECT   45   43  105                                                       
CONECT   46   11   47   49  106                                             
CONECT   47   46   48  107                                                  
CONECT   48   47  108  109  110                                             
CONECT   49   46   50    8  111                                             
CONECT   50   49  112                                                       
CONECT   51    6   52                                                       
CONECT   52   51   53    3  113                                             
CONECT   53   52  114  115  116                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   11                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  236    0
END

RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₂H₆₃N₃O₈

Average Mass

737.9790 Da

Monoisotopic Mass

737.46152 Da

IUPAC Name

(3E,5Z,7Z,9Z,11R,12S,13Z,15Z,17Z,19Z,21Z,24S)-11-hydroxy-12-{[(2S,3R,4R,5R)-4-hydroxy-5-{[(2S,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy}-3-(methylamino)oxan-2-yl]oxy}-3-methoxy-5,11,17,21,24-pentamethyl-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H]1CC[C@H](O[C@@H]2CO[C@@H](O[C@H]3\C=C/C=C\C(\C)=C/C=C\C(\C)=C/C[C@H](C)NC(=O)\C(OC)=C/C(/C)=C\C=C/C=C\[C@@]3(C)O)[C@H](NC)[C@H]2O)O[C@@H]1C

InChI Identifier

InChI=1S/C42H63N3O8/c1-28-16-12-13-20-36(53-41-38(44-8)39(46)35(27-50-41)52-37-24-23-33(43-7)32(5)51-37)42(6,48)25-14-10-11-17-30(3)26-34(49-9)40(47)45-31(4)22-21-29(2)19-15-18-28/h10-21,25-26,31-33,35-39,41,43-44,46,48H,22-24,27H2,1-9H3,(H,45,47)/b11-10-,16-12-,19-15-,20-13-,25-14-,28-18-,29-21-,30-17-,34-26+/t31-,32+,33-,35+,36-,37-,38+,39-,41-,42+/m0/s1

InChI Key

VTEKRFJHUHAGJO-YCBBEILISA-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	NPAtlas	18205364

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	4.54	ALOGPS
logP	4.24	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	218.93 m³·mol⁻¹	ChemAxon
Polarizability	83.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Futamura Y, Sawa R, Umezawa Y, Igarashi M, Nakamura H, Hasegawa K, Yamasaki M, Tashiro E, Takahashi Y, Akamatsu Y, Imoto M: Discovery of incednine as a potent modulator of the anti-apoptotic function of Bcl-xL from microbial origin. J Am Chem Soc. 2008 Feb 13;130(6):1822-3. doi: 10.1021/ja710124p. Epub 2008 Jan 19. [PubMed:18205364 ]

Showing NP-Card for Incednine (NP0007510)

MOL for NP0007510 (Incednine)

3D MOL for NP0007510 (Incednine)

3D SDF for NP0007510 (Incednine)

3D-SDF for NP0007510 (Incednine)

PDB for NP0007510 (Incednine)

3D PDB for NP0007510 (Incednine)

SMILES for NP0007510 (Incednine)

INCHI for NP0007510 (Incednine)

Structure for NP0007510 (Incednine)

3D Structure for NP0007510 (Incednine)