NP-MRD: Showing NP-Card for SO 75R1 (NP0005129)

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Record Information

Version

2.0

Created at

2020-12-09 02:28:09 UTC

Updated at

2021-07-15 16:51:07 UTC

NP-MRD ID

NP0005129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SO 75R1

Provided By

NPAtlas

Description

SO 75R1, also known as SO-75R1, belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. SO 75R1 is found in Nocardia. SO 75R1 was first documented in 1992 (PMID: 1490875). Based on a literature review very few articles have been published on SO 75R1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118173D          

 74 78  0  0  0  0            999 V2000
    4.8670    3.0719    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.8167   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.6415   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    1.5963   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503    2.8629   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    0.4015   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -0.7481   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.6951   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.4941   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    0.5612   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    1.6653    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -0.6213   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.5389    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    0.6203    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.6905    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -2.8925   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6464    2.1631    0.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1135    0.3343    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    1.4905    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.0815    3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    3.2386    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    3.8560   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248    3.0954    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    3.6995    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.8588   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20  8  1  0  0  0  0
 27 15  1  0  0  0  0
  1 41  1  0  0  0  0
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 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  1  0  0  0
 40 74  1  0  0  0  0
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
    4.8670    3.0719    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.8167   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.6415   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8112   -1.7924   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -1.8791   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
  9  3  1  0
 19 12  1  0
 39 29  1  0
 20  8  1  0
 27 15  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
 14 49  1  0
 18 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  6
 29 60  1  6
 31 61  1  1
 32 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  1
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  6
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  1
 40 74  1  0
M  END


  Mrv1652306242118173D          

 74 78  0  0  0  0            999 V2000
    4.8670    3.0719    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.8167   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.6415   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    1.5963   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503    2.8629   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    0.4015   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -0.7481   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.6951   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.4941   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    0.5612   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    1.6653    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -0.6213   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.5389    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    0.6203    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.6905    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -2.8925   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -2.9409   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -4.1208   -1.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.7924   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -1.8791   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -2.9876   -1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -4.0656   -0.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9247   -4.1311    1.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1095   -4.9269    2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -4.8607    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -2.8021    1.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2400   -1.7492    0.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6676   -0.5235    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.0367    0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7621    0.1093    1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    1.3717    1.5488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1745    1.3171    2.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    2.1631    0.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0173    1.9812    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299    3.2219    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    1.7331   -0.9056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7697    2.7936   -1.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    2.5176   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.2532   -0.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7408    1.1816   -1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    2.1261    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    3.6291    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    3.6635    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809    2.7902   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668    3.0846   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    3.7233   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    0.4082   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -1.6884   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.5249    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -5.0119   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -4.9866   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.9944   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -4.6482    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -4.8586    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -6.0081    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -4.6987    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -2.5554    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.8896    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -2.1777   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.7841   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.9257    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135    0.3343    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    1.4905    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.0815    3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    3.2386    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    3.8560   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248    3.0954    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    3.6995    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.8588   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    3.4167   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    1.6696   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    2.2917   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    2.0324    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.9885   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9  3  1  0  0  0  0
 19 12  1  0  0  0  0
 39 29  1  0  0  0  0
 20  8  1  0  0  0  0
 27 15  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
 14 49  1  0  0  0  0
 18 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  6  0  0  0
 29 60  1  6  0  0  0
 31 61  1  1  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  1  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  6  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  1  0  0  0
 40 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C2=C1C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H])C(OC([H])([H])[H])=C(C([H])=C3[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O11/c1-11-7-8-13-17(25(11)36-4)23(33)19-18(20(13)30)21(31)14-9-29(3,35)10-15(16(14)22(19)32)40-28-24(34)27(38-6)26(37-5)12(2)39-28/h7-8,12,15,24,26-28,31-32,34-35H,9-10H2,1-6H3/t12-,15-,24+,26+,27+,28-,29+/m1/s1

> <INCHI_KEY>
BOCNMPJNEZKZFJ-UHFFFAOYSA-N

> <FORMULA>
C29H34O11

> <MOLECULAR_WEIGHT>
558.58

> <EXACT_MASS>
558.210111915

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.6049242178172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10R)-6,8,11-trihydroxy-10-{[(2S,3S,4S,5S,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxy-2,8-dimethyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.5721601576666675

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.116688572415814

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.236341881949915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.91871868339961

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
142.25099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,10R)-6,8,11-trihydroxy-10-{[(2S,3S,4S,5S,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxy-2,8-dimethyl-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
    4.8670    3.0719    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.8167   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.6415   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    1.5963   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503    2.8629   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    0.4015   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -0.7481   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.6951   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.4941   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    0.5612   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    1.6653    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -0.6213   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.5389    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    0.6203    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.6905    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -2.8925   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -2.9409   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -4.1208   -1.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.7924   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -1.8791   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -2.9876   -1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -4.0656   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -4.1311    1.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1095   -4.9269    2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -4.8607    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -2.8021    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.7492    0.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6676   -0.5235    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.0367    0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7621    0.1093    1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    1.3717    1.5488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1745    1.3171    2.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    2.1631    0.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0173    1.9812    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299    3.2219    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    1.7331   -0.9056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7697    2.7936   -1.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    2.5176   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.2532   -0.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7408    1.1816   -1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    2.1261    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    3.6291    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    3.6635    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809    2.7902   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668    3.0846   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    3.7233   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    0.4082   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -1.6884   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.5249    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -5.0119   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -4.9866   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.9944   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -4.6482    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -4.8586    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -6.0081    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -4.6987    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -2.5554    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.8896    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -2.1777   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.7841   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.9257    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135    0.3343    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    1.4905    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.0815    3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    3.2386    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    3.8560   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248    3.0954    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    3.6995    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.8588   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    3.4167   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    1.6696   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    2.2917   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    2.0324    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.9885   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  9 10  1  0
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 20 21  2  0
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 37 38  1  0
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  9  3  1  0
 19 12  1  0
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 20  8  1  0
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 40 74  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       4.867   3.072   1.105  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.713   2.817  -0.297  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.281   1.642  -0.761  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.595   1.596  -1.219  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.350   2.863  -1.187  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.112   0.402  -1.669  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.355  -0.748  -1.674  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.041  -0.695  -1.214  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.514   0.494  -0.762  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.124   0.561  -0.274  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.706   1.665   0.121  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.257  -0.621  -0.250  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.946  -0.539   0.214  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.394   0.620   0.670  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.174  -1.690   0.212  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.731  -2.893  -0.252  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.015  -2.941  -0.700  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.557  -4.121  -1.155  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.811  -1.792  -0.708  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.199  -1.879  -1.200  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.631  -2.988  -1.601  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.202  -4.066  -0.189  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.925  -4.131   1.123  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.110  -4.927   2.123  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.102  -4.861   0.928  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.225  -2.802   1.766  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.240  -1.749   0.678  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.668  -0.524   1.023  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.755  -0.037   0.301  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.762   0.109   1.246  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.153   1.372   1.549  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.175   1.317   2.652  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.646   2.163   0.354  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.017   1.981   0.265  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.630   3.222   0.393  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.916   1.733  -0.906  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.770   2.794  -1.765  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.330   2.518  -3.026  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.549   1.253  -0.393  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.741   1.182  -1.520  0.00  0.00           O+0
HETATM   41  H   UNK     0       4.992   2.126   1.667  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.012   3.629   1.526  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.810   3.664   1.281  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.281   2.790  -1.774  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.667   3.085  -0.127  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.709   3.723  -1.475  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.134   0.408  -2.016  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.763  -1.688  -2.029  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.659   1.525   0.788  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.141  -5.012  -1.222  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.403  -4.987  -0.276  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.978  -3.994  -0.982  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.946  -4.648   2.148  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.603  -4.859   3.125  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.221  -6.008   1.822  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.463  -4.699   0.017  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.440  -2.555   2.494  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.197  -2.890   2.287  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.823  -2.178  -0.196  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.086  -0.784  -0.463  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.279   1.926   1.950  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.114   0.334   3.199  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.202   1.490   2.324  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.952   2.082   3.454  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.441   3.239   0.500  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.246   3.856  -0.445  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.725   3.095   0.269  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.390   3.700   1.388  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.436   0.859  -1.338  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.175   3.417  -3.666  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.815   1.670  -3.517  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.425   2.292  -2.927  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.133   2.032   0.274  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.831   1.988  -2.061  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   44   45   46                                             
CONECT    6    4    7   47                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   49                                                       
CONECT   15   13   16   27                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   50                                                       
CONECT   19   17   20   12                                                  
CONECT   20   19   21    8                                                  
CONECT   21   20                                                            
CONECT   22   16   23   51   52                                             
CONECT   23   22   24   25   26                                             
CONECT   24   23   53   54   55                                             
CONECT   25   23   56                                                       
CONECT   26   23   27   57   58                                             
CONECT   27   26   28   15   59                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   39   60                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   61                                             
CONECT   32   31   62   63   64                                             
CONECT   33   31   34   36   65                                             
CONECT   34   33   35                                                       
CONECT   35   34   66   67   68                                             
CONECT   36   33   37   39   69                                             
CONECT   37   36   38                                                       
CONECT   38   37   70   71   72                                             
CONECT   39   36   40   29   73                                             
CONECT   40   39   74                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49   14                                                            
CONECT   50   18                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   35                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
    4.8670    3.0719    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.8167   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5949    1.5963   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503    2.8629   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    0.4015   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -0.7481   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.6951   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.4941   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    0.5612   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    1.6653    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1736   -1.6905    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3296    2.5176   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7408    1.1816   -1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    2.1261    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    3.6291    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    3.6635    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7091    3.7233   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7628   -1.6884   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.5249    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -5.0119   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -4.9866   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9458   -4.6482    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -4.8586    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -6.0081    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -4.6987    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -2.5554    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.8896    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -2.1777   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.7841   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.9257    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135    0.3343    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    1.4905    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.0815    3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    3.2386    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    3.8560   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248    3.0954    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    3.6995    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.8588   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    3.4167   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    1.6696   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    2.2917   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    2.0324    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.9885   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
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  1 42  1  0
  1 43  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
SO-75R1	MeSH

Chemical Formula

C₂₉H₃₄O₁₁

Average Mass

558.5800 Da

Monoisotopic Mass

558.21011 Da

IUPAC Name

(8S,10R)-6,8,11-trihydroxy-10-{[(2S,3S,4S,5S,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxy-2,8-dimethyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

(8S,10R)-6,8,11-trihydroxy-10-{[(2S,3S,4S,5S,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxy-2,8-dimethyl-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

COC1C(C)OC(OC2CC(C)(O)CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC(C)=C2OC)C4=O)C(O)C1OC

InChI Identifier

InChI=1S/C29H34O11/c1-11-7-8-13-17(25(11)36-4)23(33)19-18(20(13)30)21(31)14-9-29(3,35)10-15(16(14)22(19)32)40-28-24(34)27(38-6)26(37-5)12(2)39-28/h7-8,12,15,24,26-28,31-32,34-35H,9-10H2,1-6H3

InChI Key

BOCNMPJNEZKZFJ-UHFFFAOYSA-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
Nocardia	NPAtlas	1490875

Species Where Detected

Species Name	Source	Reference
Nocardia brasiliensis IFM 075	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Anthracyclinone-skeleton
Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Aryl ketone
Anisole
Alkyl aryl ether
Oxane
Benzenoid
Monosaccharide
Tertiary alcohol
Vinylogous acid
Secondary alcohol
Ketone
Ether
Dialkyl ether
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	2.29	ALOGPS
logP	3.57	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.25 m³·mol⁻¹	ChemAxon
Polarizability	58.6 Å³	ChemAxon
Number of Rings	5	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

NPA007395

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017288

Chemspider ID

140696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160044

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maeda A, Yazawa K, Mikami Y, Ishibashi M, Kobayashi J: The producer and biological activities of SO-75R1, a new mutactimycin group antibiotic [corrected]. J Antibiot (Tokyo). 1992 Dec;45(12):1848-52. doi: 10.7164/antibiotics.45.1848. [PubMed:1490875 ]

Showing NP-Card for SO 75R1 (NP0005129)

MOL for NP0005129 (SO 75R1)

3D MOL for NP0005129 (SO 75R1)

3D SDF for NP0005129 (SO 75R1)

3D-SDF for NP0005129 (SO 75R1)

PDB for NP0005129 (SO 75R1)

3D PDB for NP0005129 (SO 75R1)

SMILES for NP0005129 (SO 75R1)

INCHI for NP0005129 (SO 75R1)

Structure for NP0005129 (SO 75R1)

3D Structure for NP0005129 (SO 75R1)