NP-MRD: Showing NP-Card for Saccharothrixone E (NP0018752)

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Record Information

Version

2.0

Created at

2021-01-06 03:23:04 UTC

Updated at

2021-07-15 17:29:04 UTC

NP-MRD ID

NP0018752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saccharothrixone E

Provided By

NPAtlas

Description

Saccharothrixone E is found in Saccharothrix. Based on a literature review very few articles have been published on methyl (6S,6aR,7S,10aR)-6,6a,7,12-tetrahydroxy-3,8,10a-trimethoxy-1-methyl-10,11-dioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104373D          

 59 62  0  0  0  0            999 V2000
    8.0704   -1.0517   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6366   -1.1398   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -2.1024   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -0.5493   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    0.5587    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    1.0222    1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    2.1154    2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    1.1524    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    0.6783    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.2924    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.7859    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104373D          

 59 62  0  0  0  0            999 V2000
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   -3.9865    1.7113   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1153    2.7429    0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    0.7340    0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000    0.4431    1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    1.4577    0.5484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5950    1.9122    1.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107   -1.4724    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -1.8730   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -0.2484   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    2.1560    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    3.0534    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    2.0997    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.9940    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.1481    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.4886   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -2.4487   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -3.0558   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -1.8516   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -3.0706   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -3.0024   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -3.6438    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -0.6307   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3979    1.6879    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025    0.1764   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816    0.6221    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    2.1547   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    3.6295    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -0.2662    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.4190   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    2.7886    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17  5  1  0  0  0  0
 32 21  1  0  0  0  0
 16 10  1  0  0  0  0
 34 12  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
 11 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  6  0  0  0
 31 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  6  0  0  0
 35 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@]3(OC([H])([H])[H])C(=O)C([H])=C(OC([H])([H])[H])[C@@]([H])(O[H])[C@]3(O[H])[C@@]([H])(O[H])C2=C([H])C2=C([H])C(OC([H])([H])[H])=C(C(=O)OC([H])([H])[H])C(=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,19-20,26-28,31H,1-5H3/t19-,20+,23+,24+/m0/s1

> <INCHI_KEY>
DEJTXMUJTLOWTF-HBUYNFGHSA-N

> <FORMULA>
C24H24O11

> <MOLECULAR_WEIGHT>
488.445

> <EXACT_MASS>
488.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.40936196738719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (6S,6aR,7S,10aR)-6,6a,7,12-tetrahydroxy-3,8,10a-trimethoxy-1-methyl-10,11-dioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.0585173933333327

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.985001032528775

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.110195532950563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7602943117176304

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
121.18069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (6S,6aR,7S,10aR)-6,6a,7,12-tetrahydroxy-3,8,10a-trimethoxy-1-methyl-10,11-dioxo-6,7-dihydrotetracene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
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    6.7642   -0.5484    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9286   -2.1024   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2704    0.5587    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    1.0222    1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    2.1154    2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    1.1524    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    0.6783    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.2924    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.7859    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.2794   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.8996   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -1.9731   -1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -0.3985   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.0102   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -2.1476   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -0.7513   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -1.2973   -2.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -0.5660   -0.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0086   -1.6426    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -2.8561   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -0.6927   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.3116   -2.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.1057   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358    1.1117   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5076    1.7248   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5534    1.0030    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.7113   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1153    2.7429    0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    0.7340    0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000    0.4431    1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    1.4577    0.5484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5950    1.9122    1.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107   -1.4724    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -1.8730   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -0.2484   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    2.1560    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    3.0534    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    2.0997    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.9940    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.1481    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.4886   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -2.4487   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -3.0558   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -1.8516   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -3.0706   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -3.0024   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -3.6438    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -0.6307   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3979    1.6879    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025    0.1764   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816    0.6221    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    2.1547   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    3.6295    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -0.2662    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.4190   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    2.7886    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 13 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 17  5  1  0
 32 21  1  0
 16 10  1  0
 34 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  6
 31 56  1  0
 33 57  1  0
 34 58  1  6
 35 59  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.070  -1.052  -0.026  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.764  -0.548   0.171  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.637  -1.140  -0.460  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.929  -2.102  -1.168  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.354  -0.549  -0.191  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.270   0.559   0.672  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.456   1.022   1.206  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.543   2.115   2.082  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.081   1.152   0.971  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.894   0.678   0.429  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.696   1.292   0.750  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.456   0.786   0.194  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.442  -0.279  -0.644  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.762  -0.900  -0.969  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.777  -1.973  -1.809  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.943  -0.399  -0.415  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.151  -1.010  -0.728  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.114  -2.148  -1.664  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.695  -0.751  -1.192  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.728  -1.297  -2.304  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.908  -0.566  -0.402  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.009  -1.643   0.489  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.081  -2.856  -0.150  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.075  -0.693  -1.307  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.005  -1.312  -2.427  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.358  -0.106  -0.938  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.336   1.112  -0.399  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.508   1.725  -0.027  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.553   1.003   0.615  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.986   1.711  -0.248  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.115   2.743   0.709  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.974   0.734   0.338  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.500   0.443   1.624  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.712   1.458   0.548  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.595   1.912   1.878  0.00  0.00           O+0
HETATM   36  H   UNK     0       8.511  -1.472   0.893  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.068  -1.873  -0.782  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.717  -0.248  -0.473  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.679   2.156   2.793  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.520   3.053   1.491  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.504   2.100   2.638  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.005   1.994   1.625  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.700   2.148   1.426  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.127  -2.489  -2.291  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.146  -2.449  -1.917  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.610  -3.056  -1.264  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.716  -1.852  -2.691  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.183  -3.071  -0.789  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.033  -3.002  -0.714  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.073  -3.644   0.632  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.291  -0.631  -1.096  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.398   1.688   0.824  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.902   0.176  -0.040  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.182   0.622   1.588  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.628   2.155  -1.192  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.234   3.630   0.250  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.890  -0.266   1.986  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.712   2.419  -0.052  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.181   2.789   1.943  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   17                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   39   40   41                                             
CONECT    9    6   10   42                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   34                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   44                                                       
CONECT   16   14   17   10                                                  
CONECT   17   16   18    5                                                  
CONECT   18   17   45   46   47                                             
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24   32                                             
CONECT   22   21   23                                                       
CONECT   23   22   48   49   50                                             
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   51                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   52   53   54                                             
CONECT   30   27   31   32   55                                             
CONECT   31   30   56                                                       
CONECT   32   30   33   34   21                                             
CONECT   33   32   57                                                       
CONECT   34   32   35   12   58                                             
CONECT   35   34   59                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   15                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   26                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
    8.0704   -1.0517   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642   -0.5484    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -1.1398   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -2.1024   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -0.5493   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    0.5587    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    1.0222    1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    2.1154    2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    1.1524    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    0.6783    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.2924    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.7859    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.2794   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.8996   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -1.9731   -1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -0.3985   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.0102   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -2.1476   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -0.7513   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -1.2973   -2.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -0.5660   -0.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0086   -1.6426    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -2.8561   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -0.6927   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.3116   -2.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.1057   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358    1.1117   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5076    1.7248   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5534    1.0030    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.7113   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1153    2.7429    0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    0.7340    0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000    0.4431    1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    1.4577    0.5484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5950    1.9122    1.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107   -1.4724    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -1.8730   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -0.2484   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    2.1560    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    3.0534    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    2.0997    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.9940    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.1481    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.4886   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -2.4487   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -3.0558   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -1.8516   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -3.0706   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -3.0024   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -3.6438    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -0.6307   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3979    1.6879    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025    0.1764   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816    0.6221    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    2.1547   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    3.6295    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -0.2662    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.4190   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    2.7886    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 13 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 17  5  1  0
 32 21  1  0
 16 10  1  0
 34 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  6
 31 56  1  0
 33 57  1  0
 34 58  1  6
 35 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (6S,6ar,7S,10ar)-6,6a,7,12-tetrahydroxy-3,8,10a-trimethoxy-1-methyl-10,11-dioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylic acid	Generator

Chemical Formula

C₂₄H₂₄O₁₁

Average Mass

488.4450 Da

Monoisotopic Mass

488.13186 Da

IUPAC Name

methyl (6S,6aR,7S,10aR)-6,6a,7,12-tetrahydroxy-3,8,10a-trimethoxy-1-methyl-10,11-dioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate

Traditional Name

methyl (6S,6aR,7S,10aR)-6,6a,7,12-tetrahydroxy-3,8,10a-trimethoxy-1-methyl-10,11-dioxo-6,7-dihydrotetracene-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C2=C(O)C3=C(C=C2C=C1OC)[C@H](O)[C@@]1(O)[C@H](O)C(OC)=CC(=O)[C@@]1(OC)C3=O

InChI Identifier

InChI=1S/C24H24O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,19-20,26-28,31H,1-5H3/t19-,20+,23+,24+/m0/s1

InChI Key

DEJTXMUJTLOWTF-HBUYNFGHSA-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	30241346

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	1.26	ALOGPS
logP	1.06	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.18 m³·mol⁻¹	ChemAxon
Polarizability	48.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA023461

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

70962816

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590738

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Saccharothrixone E (NP0018752)

MOL for NP0018752 (Saccharothrixone E)

3D MOL for NP0018752 (Saccharothrixone E)

3D SDF for NP0018752 (Saccharothrixone E)

3D-SDF for NP0018752 (Saccharothrixone E)

PDB for NP0018752 (Saccharothrixone E)

3D PDB for NP0018752 (Saccharothrixone E)

SMILES for NP0018752 (Saccharothrixone E)

INCHI for NP0018752 (Saccharothrixone E)

Structure for NP0018752 (Saccharothrixone E)

3D Structure for NP0018752 (Saccharothrixone E)