NP-MRD: Showing NP-Card for Pluraflavin E (NP0003936)

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Record Information

Version

1.0

Created at

2020-12-09 01:28:37 UTC

Updated at

2021-07-15 16:47:47 UTC

NP-MRD ID

NP0003936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pluraflavin E

Provided By

NPAtlas

Description

10-[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphene-5-carboxylic acid belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Pluraflavin E is found in Saccharothrix. It was first documented in 2001 (PMID: 11714228). Based on a literature review very few articles have been published on 10-[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphene-5-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

 92 97  0  0  0  0            999 V2000
   -4.8696    2.8166    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546    2.3341    1.7244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3481    1.3938    2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1538    1.8681    1.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7602    2.9128    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0395    1.7380    2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0622    0.5254    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2273   -0.0877    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2658   -1.3128   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3471   -1.8215   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -1.9786   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -3.1899   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862   -3.8995   -1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1039   -3.3938   -2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -5.3240   -1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954   -3.7619   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -3.1344   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -1.9025   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433   -1.3097   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9648   -0.1325    0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877   -1.1928   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -0.0871    0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -1.7626   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -2.9921   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -3.5133   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -2.8358   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.6148    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -0.8402    0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7153   -1.4501    0.3909 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3642   -0.7101   -0.7607 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3447   -1.4402   -1.4741 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.7342   -2.6132   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.9221   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691    0.6436   -0.2340 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6982    0.6483    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    1.4781    0.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7984    2.5328    1.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0515    3.3726    1.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9379    4.1531    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    2.4510    1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4383    3.1103    1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    1.3534    0.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5517    1.8614   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    0.7034    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.2261    0.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6040    1.4903    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    0.4532    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.0692    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    0.1531    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -3.7093   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -4.8318   -1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    3.8941    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    2.1948   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    2.7151    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418    3.2490    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    1.8401    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    3.2665   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0963    3.7530    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6814    2.4828   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716    1.8062    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1717    0.4537    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -5.8503   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092   -4.7386   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -4.4736   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -3.3503   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -0.7269    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.1903    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -2.5278    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -0.4603   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -2.3737   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.4769   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -2.7803   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -3.0125   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -1.5519    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -1.4655   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    1.3045   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    1.9964   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    2.0952    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    3.1643    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    4.0502    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    4.8259    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538    2.0316    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6809    3.3191    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    0.5754    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368    1.2280   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454    2.9374   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6554    1.7541   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    2.2324   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    0.9480    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    2.5824    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.1183    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    0.7743    1.2527 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
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 46 89  1  0  0  0  0
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 46 91  1  0  0  0  0
 49 92  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -4.8696    2.8166    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546    2.3341    1.7244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3481    1.3938    2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1538    1.8681    1.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7602    2.9128    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0395    1.7380    2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0622    0.5254    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2273   -0.0877    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2658   -1.3128   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3471   -1.8215   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -1.9786   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -3.1899   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862   -3.8995   -1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1039   -3.3938   -2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -5.3240   -1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4877   -1.1928   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3758    0.4532    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2855    0.1531    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117493D          

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M  END
> <DATABASE_ID>
NP0003936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C2C(=O)C([H])=C(OC2=C2C(=O)C3=C(C([H])=C([H])C(=C3O[H])[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C3([H])[H])C(=O)C2=C1[H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H41NO14/c1-13-29(41)22(40)12-25(49-13)51-33-14(2)48-23(10-20(33)37(5)6)16-7-8-17-27(31(16)43)32(44)28-18(30(17)42)9-19(35(45)46)26-21(39)11-24(50-34(26)28)36(4,47)15(3)38/h7-9,11,13-15,20,22-23,25,29,33,38,40-41,43,47H,10,12H2,1-6H3,(H,45,46)/t13-,14-,15-,20-,22-,23+,25-,29+,33+,36-/m0/s1

> <INCHI_KEY>
ZYXXEVMMVYWSDB-LNAUHDBRSA-N

> <FORMULA>
C36H41NO14

> <MOLECULAR_WEIGHT>
711.717

> <EXACT_MASS>
711.252705004

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.9816122473882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]-2-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphene-5-carboxylic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
-1.0200836931525563

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.099193917513452

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.407173725552619

> <JCHEM_PKA_STRONGEST_BASIC>
7.851808182008438

> <JCHEM_POLAR_SURFACE_AREA>
229.81999999999994

> <JCHEM_REFRACTIVITY>
179.56369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]-2-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-hydroxy-4,7,12-trioxo-1-oxatetraphene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -4.8696    2.8166    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546    2.3341    1.7244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3481    1.3938    2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1538    1.8681    1.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7602    2.9128    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0395    1.7380    2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0622    0.5254    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2273   -0.0877    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2658   -1.3128   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3471   -1.8215   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -1.9786   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -3.1899   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862   -3.8995   -1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1039   -3.3938   -2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -5.3240   -1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954   -3.7619   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -3.1344   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -1.9025   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433   -1.3097   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9648   -0.1325    0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877   -1.1928   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -0.0871    0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -1.7626   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -2.9921   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -3.5133   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -2.8358   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.6148    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -0.8402    0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7153   -1.4501    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.7101   -0.7607 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3447   -1.4402   -1.4741 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.6132   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.9221   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691    0.6436   -0.2340 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6982    0.6483    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    1.4781    0.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7984    2.5328    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515    3.3726    1.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9379    4.1531    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    2.4510    1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4383    3.1103    1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    1.3534    0.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5517    1.8614   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    0.7034    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.2261    0.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6040    1.4903    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    0.4532    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.0692    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    0.1531    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -3.7093   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -4.8318   -1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    3.8941    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    2.1948   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    2.7151    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418    3.2490    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    1.8401    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    3.2665   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0963    3.7530    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6814    2.4828   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716    1.8062    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1717    0.4537    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -5.8503   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092   -4.7386   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -4.4736   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -3.3503   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -0.7269    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.1903    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -2.5278    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -0.4603   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -2.3737   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.4769   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -2.7803   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -3.0125   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -1.5519    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -1.4655   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    1.3045   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    1.9964   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    2.0952    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    3.1643    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    4.0502    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    4.8259    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538    2.0316    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6809    3.3191    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    0.5754    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368    1.2280   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454    2.9374   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6554    1.7541   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    2.2324   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    0.9480    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    2.5824    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.1183    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    0.7743    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  1
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  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
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
 27 48  2  0
 48 49  1  0
 24 50  1  0
 50 51  2  0
 20  7  1  0
 48 23  1  0
 19 11  1  0
 47 28  1  0
 50 17  1  0
 44 36  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  1
  3 56  1  0
  5 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  8 61  1  0
 15 62  1  0
 16 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  1
 29 67  1  0
 29 68  1  0
 30 69  1  6
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  6
 36 77  1  6
 37 78  1  0
 37 79  1  0
 38 80  1  1
 39 81  1  0
 40 82  1  1
 41 83  1  0
 42 84  1  1
 43 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  6
 46 89  1  0
 46 90  1  0
 46 91  1  0
 49 92  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.870   2.817   0.691  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.855   2.334   1.724  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.348   1.394   2.595  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.154   1.868   1.143  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.760   2.913   0.240  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.040   1.738   2.250  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.062   0.525   0.478  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.227  -0.088   0.050  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.266  -1.313  -0.569  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.347  -1.821  -0.929  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.081  -1.979  -0.784  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.981  -3.190  -1.377  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.086  -3.900  -1.950  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.104  -3.394  -2.411  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.945  -5.324  -1.963  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.695  -3.762  -1.521  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.560  -3.134  -1.086  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.684  -1.903  -0.487  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.943  -1.310  -0.329  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.965  -0.133   0.260  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.488  -1.193  -0.008  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.625  -0.087   0.531  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.161  -1.763  -0.154  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.041  -2.992  -0.754  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.779  -3.513  -0.895  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.345  -2.836  -0.454  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.229  -1.615   0.140  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.379  -0.840   0.608  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.715  -1.450   0.391  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.364  -0.710  -0.761  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.345  -1.440  -1.474  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.734  -2.613  -2.131  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.458  -1.922  -0.672  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.769   0.644  -0.234  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.698   0.648   0.765  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.798   1.478   0.511  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.798   2.533   1.586  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.051   3.373   1.448  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.938   4.153   0.327  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.222   2.451   1.479  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.438   3.110   1.332  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.130   1.353   0.459  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.552   1.861  -0.887  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.920   0.703   0.457  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.468   1.226   0.341  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.604   1.490   1.826  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.376   0.453   0.125  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.027  -1.069   0.295  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.286   0.153   0.879  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.235  -3.709  -1.234  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.116  -4.832  -1.780  0.00  0.00           O+0
HETATM   52  H   UNK     0      -5.024   3.894   0.498  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.984   2.195  -0.219  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.852   2.715   1.136  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.042   3.249   2.381  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.748   1.840   3.243  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.052   3.267  -0.537  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.096   3.753   0.894  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.681   2.483  -0.194  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.972   1.806   1.876  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.172   0.454   0.224  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.587  -5.850  -1.400  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.609  -4.739  -1.991  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.693  -4.474  -1.359  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.284  -3.350  -0.624  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.248  -0.727   1.730  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.363  -1.190   1.288  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.777  -2.528   0.312  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.557  -0.460  -1.533  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.661  -2.374  -2.280  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.779  -3.477  -1.447  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.247  -2.780  -3.099  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.564  -3.013  -0.761  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.361  -1.552   0.349  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.370  -1.466  -1.123  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.040   1.305  -1.094  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.702   1.996  -0.470  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.816   2.095   2.588  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.881   3.164   1.397  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.133   4.050   2.323  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.648   4.826   0.240  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.254   2.032   2.530  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.681   3.319   0.413  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.890   0.575   0.763  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.137   1.228  -1.721  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.345   2.937  -1.058  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.655   1.754  -0.963  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.309   2.232  -0.131  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.469   0.948   2.261  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.654   2.582   2.045  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.696   1.118   2.377  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.610   0.774   1.253  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3    4   55                                             
CONECT    3    2   56                                                       
CONECT    4    2    5    6    7                                             
CONECT    5    4   57   58   59                                             
CONECT    6    4   60                                                       
CONECT    7    4    8   20                                                  
CONECT    8    7    9   61                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   62                                                       
CONECT   16   12   17   63                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   11                                                  
CONECT   20   19    7                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   48                                                  
CONECT   24   23   25   50                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26   28   48                                                  
CONECT   28   27   29   47   66                                             
CONECT   29   28   30   67   68                                             
CONECT   30   29   31   34   69                                             
CONECT   31   30   32   33                                                  
CONECT   32   31   70   71   72                                             
CONECT   33   31   73   74   75                                             
CONECT   34   30   35   45   76                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   44   77                                             
CONECT   37   36   38   78   79                                             
CONECT   38   37   39   40   80                                             
CONECT   39   38   81                                                       
CONECT   40   38   41   42   82                                             
CONECT   41   40   83                                                       
CONECT   42   40   43   44   84                                             
CONECT   43   42   85   86   87                                             
CONECT   44   42   36                                                       
CONECT   45   34   46   47   88                                             
CONECT   46   45   89   90   91                                             
CONECT   47   45   28                                                       
CONECT   48   27   49   23                                                  
CONECT   49   48   92                                                       
CONECT   50   24   51   17                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    8                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
CONECT   92   49                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
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 20  7  1  0
 48 23  1  0
 19 11  1  0
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 50 17  1  0
 44 36  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  1
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  5 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  8 61  1  0
 15 62  1  0
 16 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  1
 29 67  1  0
 29 68  1  0
 30 69  1  6
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  6
 36 77  1  6
 37 78  1  0
 37 79  1  0
 38 80  1  1
 39 81  1  0
 40 82  1  1
 41 83  1  0
 42 84  1  1
 43 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  6
 46 89  1  0
 46 90  1  0
 46 91  1  0
 49 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
10-[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]-2-(2,3-dihydroxybutan-2-yl)-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphene-5-carboxylate	Generator

Chemical Formula

C₃₆H₄₁NO₁₄

Average Mass

711.7170 Da

Monoisotopic Mass

711.25271 Da

IUPAC Name

10-[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]-2-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphene-5-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)C(C)(O)C1=CC(=O)C2=C(C=C3C(=O)C4=C(C(O)=C(C=C4)[C@H]4C[C@@H]([C@H](O[C@H]5C[C@H](O)[C@H](O)[C@H](C)O5)[C@H](C)O4)N(C)C)C(=O)C3=C2O1)C(O)=O

InChI Identifier

InChI=1S/C36H41NO14/c1-13-29(41)22(40)12-25(49-13)51-33-14(2)48-23(10-20(33)37(5)6)16-7-8-17-27(31(16)43)32(44)28-18(30(17)42)9-19(35(45)46)26-21(39)11-24(50-34(26)28)36(4,47)15(3)38/h7-9,11,13-15,20,22-23,25,29,33,38,40-41,43,47H,10,12H2,1-6H3,(H,45,46)/t13-,14-,15?,20-,22-,23+,25-,29+,33+,36?/m0/s1

InChI Key

ZYXXEVMMVYWSDB-LNAUHDBRSA-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
Saccharothrix	NPAtlas	11714228

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Anthracene carboxylic acid or derivatives
Anthracene carboxylic acid
Anthraquinone
9,10-anthraquinone
Anthracene
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Amino acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Amino acid or derivatives
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.47	ALOGPS
logP	-1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	7.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.56 m³·mol⁻¹	ChemAxon
Polarizability	73.98 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008886

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585567

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vertesy L, Barbone FP, Cashmen E, Decker H, Ehrlich K, Jordan B, Knauf M, Schummer D, Segeth MP, Wink J, Seibert G: Pluraflavins, potent antitumor antibiotics from Saccharothrix sp. DSM 12931. J Antibiot (Tokyo). 2001 Sep;54(9):718-29. doi: 10.7164/antibiotics.54.718. [PubMed:11714228 ]

Showing NP-Card for Pluraflavin E (NP0003936)

MOL for NP0003936 (Pluraflavin E)

3D MOL for NP0003936 (Pluraflavin E)

3D SDF for NP0003936 (Pluraflavin E)

3D-SDF for NP0003936 (Pluraflavin E)

PDB for NP0003936 (Pluraflavin E)

3D PDB for NP0003936 (Pluraflavin E)

SMILES for NP0003936 (Pluraflavin E)

INCHI for NP0003936 (Pluraflavin E)

Structure for NP0003936 (Pluraflavin E)

3D Structure for NP0003936 (Pluraflavin E)