NP-MRD: Showing NP-Card for Sch-47554 (NP0022998)

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Record Information

Version

2.0

Created at

2021-01-06 08:07:59 UTC

Updated at

2021-07-15 17:40:33 UTC

NP-MRD ID

NP0022998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch-47554

Provided By

NPAtlas

Description

Sch-47554 is found in Streptomyces sp. Sch-47554 was first documented in 1993 (PMID: 8514642). Based on a literature review very few articles have been published on Sch 47554 (PMID: 18051285) (PMID: 17085966) (PMID: 27316537) (PMID: 29449759).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108123D          

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M  END

     RDKit          3D

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    0.1937    2.8106    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -2.3304   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    1.5280    3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.8081   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.3807   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201   -3.0449    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095   -2.3643   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -2.6529    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3187   -0.5747   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7207   -1.3537    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0768   -0.6761   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9160    2.5275   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581    2.6644   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958    1.6865   -3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    0.9010   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737   -0.3323    3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852   -2.0818    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -1.3001    4.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001   -3.2037    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -3.5202    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -1.4454    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7629    0.0730    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    1.3673    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    0.9774    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    0.2846   -3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797    2.1591   -2.9911 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 28 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  2  0
  9 44  1  0
 44 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 49  2  1  0
 45  6  1  0
 15 10  1  0
 43 19  1  0
 21 13  1  0
 40 23  1  0
 38 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  1
  4 55  1  6
  6 56  1  6
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  6
 11 62  1  0
 12 63  1  0
 16 64  1  0
 24 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 31 71  1  6
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 36 74  1  1
 37 75  1  0
 37 76  1  0
 37 77  1  0
 39 78  1  0
 39 79  1  0
 41 80  1  0
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 43 82  1  0
 45 83  1  1
 46 84  1  0
 46 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
M  END


  Mrv1652307042108123D          

 88 94  0  0  0  0            999 V2000
    9.5622    0.2604    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0607    0.1740   -0.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5366   -0.8671   -0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.4794   -1.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6324    0.3216   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -0.1518   -1.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5733    0.8953   -2.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2787    1.2574   -1.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6428   -0.0258   -0.9533 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2811    0.2415   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    1.5319   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.8036    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    0.7416    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -0.5419    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.8039    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -2.1147   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -1.6121    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4189   -0.1392    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5583    1.1598    3.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.8104    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    2.0106    1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.1365    0.2603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1835   -0.9256    1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1731   -2.3122    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969   -0.2908    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9398   -0.1400   -0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3317   -0.6957   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0598   -0.3168   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4349    0.5832   -2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7620    0.5563   -3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2839    1.6979   -2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453    1.2426   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -1.0920    2.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4661   -1.0079    2.8821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5008   -0.8505    4.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -2.3161    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -2.5283    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -0.5714    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -0.4502    0.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1544    0.5409    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1639    0.4227   -2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    1.4292   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9871    1.4884   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    2.5504   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0176   -0.6431    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550    1.2004    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4085    0.3952    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854   -0.0063   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   -1.3370   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -1.0590   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500    1.8299   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.5299   -3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    1.9015   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    1.8318   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -0.6783   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1937    2.8106    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -2.3304   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    1.5280    3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.8081   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7581    2.6644   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5259    0.9010   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737   -0.3323    3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4001   -3.2037    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -3.5202    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -1.4454    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49  2  1  0  0  0  0
 45  6  1  0  0  0  0
 15 10  1  0  0  0  0
 43 19  1  0  0  0  0
 21 13  1  0  0  0  0
 40 23  1  0  0  0  0
 38 31  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  1  0  0  0
  4 55  1  6  0  0  0
  6 56  1  6  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  6  0  0  0
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
 16 64  1  0  0  0  0
 24 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
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 36 74  1  1  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
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 39 78  1  0  0  0  0
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 41 80  1  0  0  0  0
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 45 83  1  1  0  0  0
 46 84  1  0  0  0  0
 46 85  1  0  0  0  0
 46 86  1  0  0  0  0
 47 87  1  0  0  0  0
 48 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C(=O)C([H])=C2[H])C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]1(O[H])C(=O)C([H])([H])[C@@](O[C@]2([H])O[C@]([H])(C(=O)C([H])=C2[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1(O[H])C([H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O13/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/h5-8,11-14,17-19,25-26,28-29,41,44-45H,9-10,15-16H2,1-4H3/t17-,18+,19-,25-,26-,28+,29+,35+,36+,37+/m1/s1

> <INCHI_KEY>
FPIKGAFXXMSOSP-LAIUBXKZSA-N

> <FORMULA>
C37H38O13

> <MOLECULAR_WEIGHT>
690.698

> <EXACT_MASS>
690.231241284

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.08157036643321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.6394575433333314

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.15518028169904

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.790712375385263

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7146737334412796

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
177.4418

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 94  0  0  0  0  0  0  0  0999 V2000
    9.5622    0.2604    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0607    0.1740   -0.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6324    0.3216   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -0.1518   -1.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8189    1.5319   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.8036    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1835   -0.9256    1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.9398   -0.1400   -0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.0598   -0.3168   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4069    1.5221   -1.8731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2839    1.6979   -2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453    1.2426   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -1.0920    2.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -1.0079    2.8821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5008   -0.8505    4.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -2.3161    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8912    1.4292   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9871    1.4884   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    2.5504   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4085    0.3952    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854   -0.0063   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1500    1.8299   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4873    1.9015   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    1.8318   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -0.6783   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    2.3872   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    2.8106    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -2.3304   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    1.5280    3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.8081   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.3807   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201   -3.0449    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095   -2.3643   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 88  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       9.562   0.260   1.202  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.061   0.174  -0.214  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.537  -0.867  -0.947  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.563  -0.479  -1.821  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.632   0.322  -1.143  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.338  -0.152  -1.325  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.573   0.895  -2.094  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.279   1.257  -1.404  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.643  -0.026  -0.953  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.281   0.242  -0.365  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.819   1.532  -0.230  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.570   1.804   0.320  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.234   0.742   0.745  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.246  -0.542   0.602  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.502  -0.804   0.049  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.960  -2.115  -0.084  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.611  -1.612   1.058  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.180  -2.796   0.931  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.942  -1.363   1.652  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.419  -0.139   1.795  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.540   0.959   1.329  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.964   2.128   1.452  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.755   0.177   2.359  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.558   1.160   3.345  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.514   0.810   1.211  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.576   2.011   1.117  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.142  -0.137   0.260  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.184  -0.926   1.013  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.173  -2.312   0.408  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.397  -0.291   0.907  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.940  -0.140  -0.330  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.332  -0.696  -0.376  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.060  -0.317  -1.408  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.435   0.583  -2.366  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.762   0.556  -3.558  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.407   1.522  -1.873  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.284   1.698  -2.892  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.945   1.243  -0.619  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.908  -1.092   2.477  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.466  -1.008   2.882  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.501  -0.851   4.302  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.844  -2.316   2.664  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.687  -2.528   2.105  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.391  -0.571   0.041  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.740  -0.450   0.010  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.154   0.541   1.076  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.164   0.423  -2.855  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.891   1.429  -2.397  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.987   1.488  -0.923  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.007   2.550  -0.293  0.00  0.00           O+0
HETATM   51  H   UNK     0       9.018  -0.643   1.541  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.955   1.200   1.349  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.409   0.395   1.939  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.185  -0.006  -0.125  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.047  -1.337  -2.321  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.402  -1.059  -1.954  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.150   1.830  -2.223  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.314   0.530  -3.104  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.487   1.902  -0.533  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.646   1.832  -2.107  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.522  -0.678  -1.845  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.410   2.387  -0.547  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.194   2.811   0.432  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.863  -2.330  -0.482  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.470   1.528   3.561  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.367  -0.808  -0.195  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.633   0.381  -0.588  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.720  -3.045   1.059  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.510  -2.364  -0.625  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.108  -2.653   0.424  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.319  -0.575  -1.153  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.721  -1.354   0.370  0.00  0.00           H+0
HETATM   73  H   UNK     0     -11.077  -0.676  -1.514  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.916   2.527  -1.831  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.758   2.664  -2.792  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.696   1.687  -3.930  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.526   0.901  -2.749  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.474  -0.332   3.085  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.285  -2.082   2.860  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.730  -1.300   4.716  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.400  -3.204   3.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.309  -3.520   1.989  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.157  -1.445   0.347  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.763   0.073   1.891  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.698   1.367   0.575  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.248   0.977   1.540  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.029   0.285  -3.915  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.380   2.159  -2.991  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   45   56                                             
CONECT    7    6    8   57   58                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10   44   61                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   62                                                  
CONECT   12   11   13   63                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   64                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   43                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22   13                                                  
CONECT   22   21                                                            
CONECT   23   20   24   25   40                                             
CONECT   24   23   65                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   66   67                                             
CONECT   28   27   29   30   39                                             
CONECT   29   28   68   69   70                                             
CONECT   30   28   31                                                       
CONECT   31   30   32   38   71                                             
CONECT   32   31   33   72                                                  
CONECT   33   32   34   73                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   74                                             
CONECT   37   36   75   76   77                                             
CONECT   38   36   31                                                       
CONECT   39   28   40   78   79                                             
CONECT   40   39   41   42   23                                             
CONECT   41   40   80                                                       
CONECT   42   40   43   81                                                  
CONECT   43   42   19   82                                                  
CONECT   44    9   45                                                       
CONECT   45   44   46    6   83                                             
CONECT   46   45   84   85   86                                             
CONECT   47    4   48   87                                                  
CONECT   48   47   49   88                                                  
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    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   16                                                            
CONECT   65   24                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   45                                                            
CONECT   84   46                                                            
CONECT   85   46                                                            
CONECT   86   46                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  188    0
END

RDKit          3D

88 94  0  0  0  0  0  0  0  0999 V2000
    9.5622    0.2604    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0607    0.1740   -0.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.2839    1.6979   -2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9082   -1.0920    2.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -1.0079    2.8821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5008   -0.8505    4.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -2.3161    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -2.5283    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -0.5714    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -0.4502    0.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.1639    0.4227   -2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    1.4292   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9871    1.4884   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1854   -0.0063   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1500    1.8299   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4873    1.9015   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    1.8318   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -0.6783   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    2.3872   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    2.8106    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -2.3304   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    1.5280    3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.8081   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.3807   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201   -3.0449    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095   -2.3643   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -2.6529    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 12 13  2  0
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  9 44  1  0
 44 45  1  0
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  4 47  1  0
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 15 10  1  0
 43 19  1  0
 21 13  1  0
 40 23  1  0
 38 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  1
  4 55  1  6
  6 56  1  6
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  6
 11 62  1  0
 12 63  1  0
 16 64  1  0
 24 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 31 71  1  6
 32 72  1  0
 33 73  1  0
 36 74  1  1
 37 75  1  0
 37 76  1  0
 37 77  1  0
 39 78  1  0
 39 79  1  0
 41 80  1  0
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 45 83  1  1
 46 84  1  0
 46 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈O₁₃

Average Mass

690.6980 Da

Monoisotopic Mass

690.23124 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1OC1OC(C)C(=O)C=C1)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/C37H38O13/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/h5-8,11-14,17-19,25-26,28-29,41,44-45H,9-10,15-16H2,1-4H3/t17?,18?,19?,25?,26?,28?,29?,35-,36-,37-/m0/s1

InChI Key

FPIKGAFXXMSOSP-LAIUBXKZSA-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	2.93	ALOGPS
logP	3.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.44 m³·mol⁻¹	ChemAxon
Polarizability	71.08 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

NPA014552

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016833

Chemspider ID

402589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

457399

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 ]
Kawasaki T, Moriyama A, Nakagawa K, Imamura N: Cloning and identification of saprolmycin biosynthetic gene cluster from Streptomyces sp. TK08046. Biosci Biotechnol Biochem. 2016 Nov;80(11):2144-2150. doi: 10.1080/09168451.2016.1196574. Epub 2016 Jun 17. [PubMed:27316537 ]
Yu X, Li M, O'Doherty GA: DE NOVO ASYMMETRIC APPROACH TO THE DISACCHARIDE PORTION OF SCH-47554. Heterocycles. 2011;82(2):1577-1584. doi: 10.3987/COM-10-S(E)114. Epub 2010 Sep 15. [PubMed:29449759 ]

Showing NP-Card for Sch-47554 (NP0022998)

MOL for NP0022998 (Sch-47554)

3D MOL for NP0022998 (Sch-47554)

3D SDF for NP0022998 (Sch-47554)

3D-SDF for NP0022998 (Sch-47554)

PDB for NP0022998 (Sch-47554)

3D PDB for NP0022998 (Sch-47554)

SMILES for NP0022998 (Sch-47554)

INCHI for NP0022998 (Sch-47554)

Structure for NP0022998 (Sch-47554)

3D Structure for NP0022998 (Sch-47554)