NP-MRD: Showing NP-Card for Sch-47555 (NP0022999)

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Record Information

Version

1.0

Created at

2021-01-06 08:08:02 UTC

Updated at

2021-07-15 17:40:33 UTC

NP-MRD ID

NP0022999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch-47555

Provided By

NPAtlas

Description

Sch-47555 is found in Streptomyces sp. It was first documented in 1993 (PMID: 8514642). Based on a literature review very few articles have been published on (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione (PMID: 18051285) (PMID: 17085966) (PMID: 16774275).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108123D          

 92 98  0  0  0  0            999 V2000
   11.7474    0.0383   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994   -0.7487   -0.2767 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5933   -0.5598   -1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732   -1.2017   -1.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9176   -0.7118    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -0.0266    0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7891    1.1858   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -0.8921   -0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4142   -2.4133    0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8490   -0.8205    2.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6855    2.1236    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6216   -0.3763    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7682   -1.8689    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1177   -1.6455   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
   11.7474    0.0383   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108123D          

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M  END
> <DATABASE_ID>
NP0022999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(=O)C1=C(C2=O)[C@@]2(O[H])C(=O)C([H])([H])[C@@](O[C@@]3([H])O[C@@]([H])(C(=O)C([H])=C3[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O13/c1-17-23(38)7-11-28(47-17)49-25-9-10-26(46-19(25)3)20-5-6-21-30(32(20)41)33(42)22-13-14-36(44)16-35(4,50-29-12-8-24(39)18(2)48-29)15-27(40)37(36,45)31(22)34(21)43/h5-6,8,12-14,17-19,23,25-26,28-29,38,41,44-45H,7,9-11,15-16H2,1-4H3/t17-,18+,19+,23-,25-,26+,28-,29+,35-,36-,37-/m0/s1

> <INCHI_KEY>
MCDSLJCOWVFKEL-YBKKMURLSA-N

> <FORMULA>
C37H42O13

> <MOLECULAR_WEIGHT>
694.73

> <EXACT_MASS>
694.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.08004804708388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-3-{[(2R,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.8456866396666665

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.154784513241742

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.790712204355801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467820708193

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
177.5103

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-3-{[(2R,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
   11.7474    0.0383   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994   -0.7487   -0.2767 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5933   -0.5598   -1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732   -1.2017   -1.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9176   -0.7118    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -0.0266    0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7891    1.1858   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -0.8921   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -1.2564    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -2.4133    0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.2051    1.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8490   -0.8205    2.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.1385    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    1.2634    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    2.3195    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    2.1236    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    0.9185    1.7415 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0196    1.2482    3.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    0.4467    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    1.5795   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    2.6772   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.6760   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -0.5202    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.4275    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -1.1453    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    0.0114   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    0.3868   -1.1080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5684   -0.6750   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597   -0.5424    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263    0.8492    0.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2704    0.7563    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4722    0.7550    0.5353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5220    1.4134   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8652    0.8075    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8869   -0.5528   -0.6735 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7999   -1.4112   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4481   -1.0669   -0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5449   -2.5713   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9444   -0.5911    0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    1.7528   -0.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6256    3.1794   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    1.5806   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.9399   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    2.1107   -1.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -0.8209    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.8948    1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726   -2.6681   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375   -3.1383   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913   -2.1979   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304   -2.6008    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9543   -0.1201   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6388   -0.3729   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674    1.0962   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0904   -0.3531    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145   -1.0173   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    0.9906   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001    1.4983   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.0558   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -0.3771   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -1.8240   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -1.7835    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    3.2467   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    2.9160    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    0.4577    3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534    1.2523    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -0.3763    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956   -2.3724    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -1.8689    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    0.6015   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -0.5018   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -1.6455   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -1.3336    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773   -0.6843    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464    1.2879    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7088    1.1612    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5979    2.4786   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3819    1.2436   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9413    0.6326    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7164    1.3932   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0977   -0.3729   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6215   -0.9273    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8494   -0.8133   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6275   -3.0328   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4690   -2.7880    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6986   -2.9945    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805    1.5134   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647    3.8467   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    3.2976    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6020    3.5404   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    2.8996   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -3.3235   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9288   -4.2073   -0.4098 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
  6  5  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 30 40  1  0
 40 41  1  0
 40 42  1  0
 26 43  2  0
 43 44  1  0
 23 45  1  0
 45 46  2  0
  4 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 49  2  1  0
 19  6  1  0
 43 22  1  0
 17 11  1  0
 42 27  1  0
 45 13  1  0
 39 32  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  1
  4 55  1  6
  7 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 12 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 24 67  1  0
 25 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
 32 75  1  1
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  6
 36 81  1  0
 37 82  1  6
 38 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  6
 41 87  1  0
 41 88  1  0
 41 89  1  0
 44 90  1  0
 47 91  1  0
 48 92  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      11.747   0.038  -0.613  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.499  -0.749  -0.277  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.593  -0.560  -1.318  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.373  -1.202  -1.041  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.918  -0.712   0.156  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.715  -0.027   0.106  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.789   1.186  -0.794  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.570  -0.892  -0.401  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.674  -1.256   0.732  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.414  -2.413   0.969  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.063  -0.205   1.619  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.849  -0.821   2.865  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.712   0.139   1.105  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.499   1.263   0.481  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.533   2.320   0.411  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.686   2.124   1.002  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.021   0.919   1.742  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.020   1.248   3.146  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.435   0.447   1.510  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.200   1.579  -0.113  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.070   2.677  -0.703  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.054   0.676  -0.048  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.301  -0.520   0.631  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.744  -1.428   0.730  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.966  -1.145   0.177  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.231   0.011  -0.489  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.503   0.387  -1.108  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.568  -0.675  -1.028  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.360  -0.542   0.230  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.026   0.849   0.240  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.270   0.756   0.281  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.472   0.755   0.535  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.522   1.413  -0.325  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.865   0.808   0.040  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.887  -0.553  -0.674  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.800  -1.411  -0.114  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.448  -1.067  -0.528  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.545  -2.571  -0.407  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.944  -0.591   0.678  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.325   1.753  -0.750  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.626   3.179  -0.379  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.936   1.581  -0.525  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.175   0.940  -0.594  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.407   2.111  -1.254  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.606  -0.821   1.216  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.773  -1.895   1.807  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.573  -2.668  -0.922  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.738  -3.138  -0.513  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.791  -2.198  -0.193  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.930  -2.601   0.150  0.00  0.00           O+0
HETATM   51  H   UNK     0      11.954  -0.120  -1.700  0.00  0.00           H+0
HETATM   52  H   UNK     0      12.639  -0.373  -0.071  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.667   1.096  -0.362  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.090  -0.353   0.689  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.715  -1.017  -1.905  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.401   0.991  -1.702  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.800   1.498  -1.171  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.287   2.056  -0.303  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.978  -0.377  -1.168  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.950  -1.824  -0.850  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.901  -1.784   2.738  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.358   3.247  -0.116  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.431   2.916   0.932  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.444   0.458   3.575  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.153   1.252   1.763  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.622  -0.376   2.229  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.596  -2.372   1.251  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.768  -1.869   0.265  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.324   0.602  -2.180  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.264  -0.502  -1.895  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.118  -1.646  -1.214  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.130  -1.334   0.321  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.677  -0.684   1.089  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.646   1.288   1.234  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.709   1.161   1.582  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.598   2.479  -0.025  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.382   1.244  -1.393  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.941   0.633   1.143  0.00  0.00           H+0
HETATM   79  H   UNK     0     -11.716   1.393  -0.339  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.098  -0.373  -1.748  0.00  0.00           H+0
HETATM   81  H   UNK     0     -12.621  -0.927   0.142  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.849  -0.813  -1.406  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.627  -3.033  -1.419  0.00  0.00           H+0
HETATM   84  H   UNK     0     -10.469  -2.788   0.172  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.699  -2.994   0.159  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.481   1.513  -1.796  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.865   3.847  -0.858  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.492   3.298   0.706  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.602   3.540  -0.746  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.931   2.900  -1.486  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.756  -3.324  -1.176  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.929  -4.207  -0.410  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   49   54                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   47   55                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6   56   57   58                                             
CONECT    8    6    9   59   60                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   17                                             
CONECT   12   11   61                                                       
CONECT   13   11   14   45                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   62                                                  
CONECT   16   15   17   63                                                  
CONECT   17   16   18   19   11                                             
CONECT   18   17   64                                                       
CONECT   19   17    6   65   66                                             
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   43                                                  
CONECT   23   22   24   45                                                  
CONECT   24   23   25   67                                                  
CONECT   25   24   26   68                                                  
CONECT   26   25   27   43                                                  
CONECT   27   26   28   42   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   30   72   73                                             
CONECT   30   29   31   40   74                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   39   75                                             
CONECT   33   32   34   76   77                                             
CONECT   34   33   35   78   79                                             
CONECT   35   34   36   37   80                                             
CONECT   36   35   81                                                       
CONECT   37   35   38   39   82                                             
CONECT   38   37   83   84   85                                             
CONECT   39   37   32                                                       
CONECT   40   30   41   42   86                                             
CONECT   41   40   87   88   89                                             
CONECT   42   40   27                                                       
CONECT   43   26   44   22                                                  
CONECT   44   43   90                                                       
CONECT   45   23   46   13                                                  
CONECT   46   45                                                            
CONECT   47    4   48   91                                                  
CONECT   48   47   49   92                                                  
CONECT   49   48   50    2                                                  
CONECT   50   49                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61   12                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   44                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  196    0
END

RDKit          3D

92 98  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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 34 35  1  0
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 37 39  1  0
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  4 47  1  0
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 48 49  1  0
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 19  6  1  0
 43 22  1  0
 17 11  1  0
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 45 13  1  0
 39 32  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  1
  4 55  1  6
  7 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 12 61  1  0
 15 62  1  0
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 18 64  1  0
 19 65  1  0
 19 66  1  0
 24 67  1  0
 25 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
 32 75  1  1
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  6
 36 81  1  0
 37 82  1  6
 38 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  6
 41 87  1  0
 41 88  1  0
 41 89  1  0
 44 90  1  0
 47 91  1  0
 48 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₃

Average Mass

694.7300 Da

Monoisotopic Mass

694.26254 Da

IUPAC Name

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-3-{[(2R,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-3-{[(2R,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC1CCC(OC1C)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=C[C@]3(O)C[C@](C)(CC(=O)[C@]13O)OC1OC(C)C(=O)C=C1)C2=O

InChI Identifier

InChI=1S/C37H42O13/c1-17-23(38)7-11-28(47-17)49-25-9-10-26(46-19(25)3)20-5-6-21-30(32(20)41)33(42)22-13-14-36(44)16-35(4,50-29-12-8-24(39)18(2)48-29)15-27(40)37(36,45)31(22)34(21)43/h5-6,8,12-14,17-19,23,25-26,28-29,38,41,44-45H,7,9-11,15-16H2,1-4H3/t17?,18?,19?,23?,25?,26?,28?,29?,35-,36-,37-/m0/s1

InChI Key

MCDSLJCOWVFKEL-YBKKMURLSA-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 sp.	NPAtlas	8514642

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. SCC-2136 (ATCC 55186)	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.87	ALOGPS
logP	2.85	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.51 m³·mol⁻¹	ChemAxon
Polarizability	73.08 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001895

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

109400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chu M, Yarborough R, Schwartz J, Patel MG, Horan AC, Gullo VP, Das PR, Puar MS: Sch 47554 and Sch 47555, two novel antifungal antibiotics produced from a Streptomyces sp. J Antibiot (Tokyo). 1993 May;46(5):861-5. doi: 10.7164/antibiotics.46.861. [PubMed:8514642 ]
Han JM, Kim SM, Lee HJ, Yoo JC: Cloning and expression of glucose-1-phosphate thymidylyltransferase gene (schS6) from Streptomyces sp. SCC-2136. J Microbiol Biotechnol. 2007 Apr;17(4):685-90. [PubMed:18051285 ]
Basnet DB, Oh TJ, Vu TT, Sthapit B, Liou K, Lee HC, Yoo JC, Sohng JK: Angucyclines Sch 47554 and Sch 47555 from Streptomyces sp. SCC-2136: cloning, sequencing, and characterization. Mol Cells. 2006 Oct 31;22(2):154-62. [PubMed:17085966 ]
Morton GE, Barrett AG: Iterative benzyne-furan cycloaddition reactions: studies toward the total synthesis of ent-Sch 47554 and ent-Sch 47555. Org Lett. 2006 Jun 22;8(13):2859-61. doi: 10.1021/ol061007+. [PubMed:16774275 ]

Showing NP-Card for Sch-47555 (NP0022999)

MOL for NP0022999 (Sch-47555)

3D MOL for NP0022999 (Sch-47555)

3D SDF for NP0022999 (Sch-47555)

3D-SDF for NP0022999 (Sch-47555)

PDB for NP0022999 (Sch-47555)

3D PDB for NP0022999 (Sch-47555)

SMILES for NP0022999 (Sch-47555)

INCHI for NP0022999 (Sch-47555)

Structure for NP0022999 (Sch-47555)

3D Structure for NP0022999 (Sch-47555)