NP-MRD: Showing NP-Card for Kendomycin C (NP0020872)

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Record Information

Version

2.0

Created at

2021-01-06 06:12:48 UTC

Updated at

2021-07-15 17:34:49 UTC

NP-MRD ID

NP0020872

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kendomycin C

Provided By

NPAtlas

Description

Kendomycin C is found in Verrucosispora.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107543D          

 80 83  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -3.0957   -1.6263    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -1.0360    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.1215    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -1.6617   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    0.6919   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -0.7264   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.7187   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 14 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 28  3  1  0
 11  4  1  0
 35 12  1  0
 30  5  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
 10 41  1  0
 12 42  1  6
 14 43  1  6
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  1
 27 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 31 69  1  6
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  1
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  1
 36 78  1  0
 36 79  1  0
 36 80  1  0
M  END


  Mrv1652307042107543D          

 80 83  0  0  0  0            999 V2000
    1.1560   -1.4903    3.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.3297    2.2773 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -2.0642    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -2.2500   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -3.5112   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -4.0637   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -3.4276   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -3.9453   -4.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -2.2001   -2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.6287   -3.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.6482   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.3818   -1.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6865    0.2962   -0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    1.5880   -0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3565    2.5256    0.7366 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1044    2.1495    0.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0203    3.3499    0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0602    4.1230   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    3.1104    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    2.1165    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    1.4539    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.7105   -0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3180    0.2258   -0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7197   -0.2207   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -0.5682   -0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4493   -2.0322   -0.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7469   -2.7584   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -2.7600    0.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8165   -3.1840    1.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -3.9943   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    1.5250    0.4407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9008    2.2264    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.0862    0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5975   -0.6696    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -0.6022   -0.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5772    0.0359   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -2.4648    3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.2011    2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -0.7325    4.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -4.9908   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.2276   -3.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.2693   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    1.9439   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    3.5451    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    2.5400    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    1.5031   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.5544    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    4.0325    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    3.6174   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    5.1222   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.4326   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    3.7673    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    0.4105    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    1.9517    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.6240    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.0610   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.1834   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    0.1702   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.7058   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.7997   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.7627    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -0.4821   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.1332    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -2.1258    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -2.4259   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -2.7781   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -3.8519   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -4.0661    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    2.0321   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.8504    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    3.3061    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086    2.2681    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    0.1205    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -1.6263    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -1.0360    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.1215    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -1.6617   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    0.6919   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -0.7264   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.7187   -1.4533 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28  3  1  0  0  0  0
 11  4  1  0  0  0  0
 35 12  1  0  0  0  0
 30  5  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  6 40  1  0  0  0  0
 10 41  1  0  0  0  0
 12 42  1  6  0  0  0
 14 43  1  6  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  1  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  6  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  1  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  6  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  1  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  1  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(SC([H])([H])[H])[C@@](O[H])(OC3=C([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])O[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5S/c1-15-9-10-23-20(6)19(5)21(7)28(34-23)26-25-24(14-22(31)27(26)32)35-30(33,29(25)36-8)18(4)13-17(3)12-16(2)11-15/h11,14-15,17-21,23,28,32-33H,9-10,12-13H2,1-8H3/b16-11-/t15-,17+,18-,19-,20+,21+,23+,28+,30-/m0/s1

> <INCHI_KEY>
HFTCCQWNMHPCBI-JGKXZGKWSA-N

> <FORMULA>
C30H44O5S

> <MOLECULAR_WEIGHT>
516.74

> <EXACT_MASS>
516.290945691

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.75035666055538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-8-(methylsulfanyl)-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-4-one

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.887197599333335

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.21986145491732

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.741994503207142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.903105639657567

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
150.91840000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-8-(methylsulfanyl)-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    1.1560   -1.4903    3.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.3297    2.2773 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -2.0642    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -2.2500   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -3.5112   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -4.0637   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -3.4276   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -3.9453   -4.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -2.2001   -2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.6287   -3.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.6482   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.3818   -1.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6865    0.2962   -0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    1.5880   -0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3565    2.5256    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.1495    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    3.3499    0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0602    4.1230   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    3.1104    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    2.1165    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    1.4539    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.7105   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.2258   -0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7197   -0.2207   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -0.5682   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -2.0322   -0.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7469   -2.7584   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -2.7600    0.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8165   -3.1840    1.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6371    1.5250    0.4407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9008    2.2264    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.0862    0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5975   -0.6696    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -0.6022   -0.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5772    0.0359   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -2.4648    3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.2011    2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -0.7325    4.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -4.9908   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.2276   -3.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.2693   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    1.9439   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    3.5451    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    2.5400    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    1.5031   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.5544    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    4.0325    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    3.6174   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    5.1222   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.4326   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    3.7673    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    0.4105    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    1.9517    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.6240    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.0610   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.1834   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    0.1702   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.7058   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.7997   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.7627    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -0.4821   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.1332    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -2.1258    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -2.4259   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -2.7781   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -3.8519   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -4.0661    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    2.0321   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.8504    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    3.3061    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086    2.2681    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    0.1205    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -1.6263    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -1.0360    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.1215    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -1.6617   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    0.6919   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -0.7264   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.7187   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 14 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 28  3  1  0
 11  4  1  0
 35 12  1  0
 30  5  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
 10 41  1  0
 12 42  1  6
 14 43  1  6
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  1
 27 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 31 69  1  6
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  1
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  1
 36 78  1  0
 36 79  1  0
 36 80  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.156  -1.490   3.414  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.189  -1.330   2.277  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.048  -2.064   0.675  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.519  -2.250  -0.476  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.094  -3.511  -0.997  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.217  -4.064  -2.163  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.196  -3.428  -2.990  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.493  -3.945  -4.089  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.803  -2.200  -2.505  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.741  -1.629  -3.346  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.485  -1.648  -1.328  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.287  -0.382  -1.145  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.687   0.296  -0.085  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.232   1.588  -0.051  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.357   2.526   0.737  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.104   2.150   0.561  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.020   3.350   0.572  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.060   4.123  -0.702  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.324   3.110   1.222  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.097   2.116   0.815  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.953   1.454   1.832  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.108   1.710  -0.567  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.318   0.226  -0.851  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.720  -0.221  -0.593  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.224  -0.568  -0.284  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.449  -2.032  -0.123  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.747  -2.758  -1.412  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.383  -2.760   0.580  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.817  -3.184   1.831  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.021  -3.994  -0.077  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.637   1.525   0.441  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.901   2.226   1.727  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.091   0.086   0.491  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.598  -0.670   1.675  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.709  -0.602  -0.822  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.577   0.036  -1.885  0.00  0.00           C+0
HETATM   37  H   UNK     0       1.189  -2.465   3.943  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.155  -1.201   2.975  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.030  -0.733   4.246  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.243  -4.991  -2.523  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.408  -2.228  -3.830  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.188   0.269  -2.025  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.175   1.944  -1.122  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.485   3.545   0.345  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.630   2.540   1.807  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.171   1.503  -0.302  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.367   1.554   1.474  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.451   4.032   1.293  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.521   3.617  -1.555  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.527   5.122  -0.649  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.102   4.433  -1.010  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.663   3.767   2.060  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.725   0.411   2.030  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.870   1.952   2.848  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.046   1.624   1.591  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.295   2.061  -1.203  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.034   2.183  -1.030  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.216   0.170  -1.985  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.367   0.706  -0.581  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.173  -0.800  -1.452  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.910  -0.763   0.323  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.338  -0.482  -0.983  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.855  -0.133   0.670  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.404  -2.126   0.480  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.156  -2.426  -2.263  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.850  -2.778  -1.629  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.517  -3.852  -1.275  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.255  -4.066   1.801  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.282   2.032  -0.335  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.373   1.850   2.601  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.604   3.306   1.579  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.009   2.268   1.865  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.213   0.121   0.550  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.096  -1.626   1.344  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.448  -1.036   2.322  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.931  -0.122   2.345  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.987  -1.662  -0.633  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.994   0.692  -2.572  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.170  -0.726  -2.445  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.362   0.719  -1.453  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   41                                                       
CONECT   11    9   12    4                                                  
CONECT   12   11   13   35   42                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   31   43                                             
CONECT   15   14   16   44   45                                             
CONECT   16   15   17   46   47                                             
CONECT   17   16   18   19   48                                             
CONECT   18   17   49   50   51                                             
CONECT   19   17   20   52                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   53   54   55                                             
CONECT   22   20   23   56   57                                             
CONECT   23   22   24   25   58                                             
CONECT   24   23   59   60   61                                             
CONECT   25   23   26   62   63                                             
CONECT   26   25   27   28   64                                             
CONECT   27   26   65   66   67                                             
CONECT   28   26   29   30    3                                             
CONECT   29   28   68                                                       
CONECT   30   28    5                                                       
CONECT   31   14   32   33   69                                             
CONECT   32   31   70   71   72                                             
CONECT   33   31   34   35   73                                             
CONECT   34   33   74   75   76                                             
CONECT   35   33   36   12   77                                             
CONECT   36   35   78   79   80                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    1.1560   -1.4903    3.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.3297    2.2773 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -2.0642    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -2.2500   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -3.5112   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -4.0637   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -3.4276   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -3.9453   -4.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -2.2001   -2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.6287   -3.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.6482   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.3818   -1.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6865    0.2962   -0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    1.5880   -0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3565    2.5256    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.1495    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₅S

Average Mass

516.7400 Da

Monoisotopic Mass

516.29095 Da

IUPAC Name

(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-8-(methylsulfanyl)-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-4-one

Traditional Name

(1R,9S,10S,12S,14Z,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-8-(methylsulfanyl)-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-4-one

CAS Registry Number

Not Available

SMILES

CSC1=C2C3=CC(=O)C(O)=C2[C@@H]2O[C@H](CC[C@H](C)\C=C(C)/C[C@@H](C)C[C@H](C)[C@]1(O)O3)[C@H](C)[C@H](C)[C@H]2C

InChI Identifier

InChI=1S/C30H44O5S/c1-15-9-10-23-20(6)19(5)21(7)28(34-23)26-25-24(14-22(31)27(26)32)35-30(33,29(25)36-8)18(4)13-17(3)12-16(2)11-15/h11,14-15,17-21,23,28,32-33H,9-10,12-13H2,1-8H3/b16-11-/t15-,17+,18-,19-,20+,21+,23+,28+,30-/m0/s1

InChI Key

HFTCCQWNMHPCBI-JGKXZGKWSA-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
Verrucosispora	NPAtlas	31765156

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	4.98	ALOGPS
logP	5.89	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	150.92 m³·mol⁻¹	ChemAxon
Polarizability	57.75 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Showing NP-Card for Kendomycin C (NP0020872)

MOL for NP0020872 (Kendomycin C)

3D MOL for NP0020872 (Kendomycin C)

3D SDF for NP0020872 (Kendomycin C)

3D-SDF for NP0020872 (Kendomycin C)

PDB for NP0020872 (Kendomycin C)

3D PDB for NP0020872 (Kendomycin C)

SMILES for NP0020872 (Kendomycin C)

INCHI for NP0020872 (Kendomycin C)

Structure for NP0020872 (Kendomycin C)

3D Structure for NP0020872 (Kendomycin C)