NP-MRD: Showing NP-Card for NSC 21205 (NP0062218)

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Record Information

Version

2.0

Created at

2022-04-28 06:53:07 UTC

Updated at

2022-04-28 06:53:07 UTC

NP-MRD ID

NP0062218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NSC 21205

Description

(2R,3S,4S,6R)-4-(dimethylamino)-6-{8-[(2S,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[(2S,3S)-2-methyl-3-[(1Z)-prop-1-en-1-yl]oxiran-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. NSC 21205 is found in Streptomyces pluricolorescens. Based on a literature review very few articles have been published on (2R,3S,4S,6R)-4-(dimethylamino)-6-{8-[(2S,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[(2S,3S)-2-methyl-3-[(1Z)-prop-1-en-1-yl]oxiran-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208532D          

 56 62  0  0  1  0            999 V2000
    6.9255   -1.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6555   -2.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8453   -2.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3052   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -0.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3854   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6402   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -1.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -1.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2141   -2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.3748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5753    3.5307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1154    2.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8453    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    3.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    4.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -3.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.1466    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 16 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 25  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 21 36  1  0  0  0  0
 37  9  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 40 44  1  6  0  0  0
 39 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  3 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  3 51  1  6  0  0  0
  2 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  1 56  1  6  0  0  0
M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
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    7.3321   -0.8197    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117    0.5294    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614    1.3550    1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6196    3.2890    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5177    1.6555    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6810    4.7207   -0.4770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3143    5.2081    0.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3876    6.3977   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3126    4.8373   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 97  1  0
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 48100  1  0
 48101  1  0
 48102  1  0
M  END


  Mrv1652304282208532D          

 56 62  0  0  1  0            999 V2000
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    0.2095   -3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.3748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5753    3.5307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1154    2.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8453    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4951    4.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -3.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5458   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.1466    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 16 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 25  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 21 36  1  0  0  0  0
 37  9  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 40 44  1  6  0  0  0
 39 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  3 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  3 51  1  6  0  0  0
  2 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  1 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C/[C@@H]1O[C@]1(C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C=C([C@H]5C[C@@](C)([C@H](OC(C)=O)[C@@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1)[C@@H]1C[C@H]([C@H](O)[C@@H](C)O1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N2O11/c1-12-13-30-43(7,56-30)31-17-27(47)32-19(2)14-25-34(40(32)55-31)39(51)35-33(38(25)50)23(28-16-26(44(8)9)36(48)20(3)52-28)15-24(37(35)49)29-18-42(6,45(10)11)41(21(4)53-29)54-22(5)46/h12-15,17,20-21,26,28-30,36,41,48-49H,16,18H2,1-11H3/b13-12-/t20-,21-,26-,28+,29-,30+,36-,41-,42+,43+/m1/s1

> <INCHI_KEY>
BQCHGWYGWQEMTJ-LLPLHEJSSA-N

> <FORMULA>
C43H52N2O11

> <MOLECULAR_WEIGHT>
772.892

> <EXACT_MASS>
772.357110502

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
84.15807064557039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,6R)-4-(dimethylamino)-6-{8-[(2S,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[(2S,3S)-2-methyl-3-[(1Z)-prop-1-en-1-yl]oxiran-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.7503217130088315

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.828477239577321

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.890738819945876

> <JCHEM_PKA_STRONGEST_BASIC>
8.025937837945408

> <JCHEM_POLAR_SURFACE_AREA>
164.67000000000002

> <JCHEM_REFRACTIVITY>
210.56129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,6R)-4-(dimethylamino)-6-{8-[(2S,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[(2S,3S)-2-methyl-3-[(1Z)-prop-1-en-1-yl]oxiran-2-yl]-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      12.928  -2.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.424  -3.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.911  -4.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.903  -3.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.407  -1.558   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.919  -1.267   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.383  -2.140   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.342  -0.394   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.683   3.098   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.326  -2.140   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.195  -1.897   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.671  -2.889   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.350  -3.680   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.400  -5.026   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.391  -6.347   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.931  -6.323   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   4.844   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.399   3.680   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.391   4.844   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.895   6.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.407   6.591   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.415   5.427   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.911   3.971   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.928   5.718   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.911   8.046   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       7.887   7.464   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       8.391   8.919   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.375   7.173   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      11.149  -5.699   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       9.951  -6.666   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.586  -6.254   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.783  -5.226   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.432  -5.051   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.944  -4.760   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      15.448  -3.304   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      15.952  -5.924   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.440  -2.140   0.000  0.00  0.00           C+0
CONECT    1    2    6   56                                                  
CONECT    2    1    3   52                                                  
CONECT    3    2    4   48   51                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   29   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   21                                                            
CONECT   37    9   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41                                                            
CONECT   44   40                                                            
CONECT   45   39   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    3   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    3                                                            
CONECT   52    2   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56    1                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4S,6R)-4-(Dimethylamino)-6-{8-[(2S,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[(2S,3S)-2-methyl-3-[(1Z)-prop-1-en-1-yl]oxiran-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₄₃H₅₂N₂O₁₁

Average Mass

772.8920 Da

Monoisotopic Mass

772.35711 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C/[C@@H]1O[C@]1(C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C=C([C@H]5C[C@@](C)([C@H](OC(C)=O)[C@@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1)[C@@H]1C[C@H]([C@H](O)[C@@H](C)O1)N(C)C

InChI Identifier

InChI=1S/C43H52N2O11/c1-12-13-30-43(7,56-30)31-17-27(47)32-19(2)14-25-34(40(32)55-31)39(51)35-33(38(25)50)23(28-16-26(44(8)9)36(48)20(3)52-28)15-24(37(35)49)29-18-42(6,45(10)11)41(21(4)53-29)54-22(5)46/h12-15,17,20-21,26,28-30,36,41,48-49H,16,18H2,1-11H3/b13-12-/t20-,21-,26-,28+,29-,30+,36-,41-,42+,43+/m1/s1

InChI Key

BQCHGWYGWQEMTJ-LLPLHEJSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces pluricolorescens	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Naphthopyranone
Naphthopyran
Chromone
1-benzopyran
Benzopyran
Aryl ketone
Aralkylamine
Pyranone
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.07	ALOGPS
logP	3.75	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	210.56 m³·mol⁻¹	ChemAxon
Polarizability	84.16 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162898189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for NSC 21205 (NP0062218)

MOL for NP0062218 (NSC 21205)

3D MOL for NP0062218 (NSC 21205)

3D SDF for NP0062218 (NSC 21205)

3D-SDF for NP0062218 (NSC 21205)

PDB for NP0062218 (NSC 21205)

3D PDB for NP0062218 (NSC 21205)

SMILES for NP0062218 (NSC 21205)

INCHI for NP0062218 (NSC 21205)

Structure for NP0062218 (NSC 21205)

3D Structure for NP0062218 (NSC 21205)