NP-MRD: Showing NP-Card for Adxanthromycin B (NP0003195)

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Record Information

Version

2.0

Created at

2020-12-09 00:31:45 UTC

Updated at

2021-07-15 16:45:46 UTC

NP-MRD ID

NP0003195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adxanthromycin B

Provided By

NPAtlas

Description

Adxanthromycin B is found in Streptomyces and Streptomyces sp. NA-148. Based on a literature review very few articles have been published on (10S)-10-{[(9S)-3-carboxy-2-{[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

120127  0  0  0  0            999 V2000
   -2.8236   -1.4879   -5.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.4568   -4.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -1.4948   -3.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.4782   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -1.4231   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804   -1.3878   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -1.4029   -3.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -1.3628   -4.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -1.3869   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -1.3505   -2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149   -1.4289   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -1.4697    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -1.5636    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -1.6119    2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910   -1.7029    4.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7844   -1.5704    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0464   -1.6263    2.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0543   -1.7167    3.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2846   -1.5926    2.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   -1.4761    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0262   -1.4048   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -1.3949   -0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2188   -2.6231    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.2806    0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.8548    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    1.9309    0.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9404    1.4547    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    2.3379    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    1.4421    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    1.7670    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.8310    1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.0544    0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8580   -0.0413   -0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.1141   -1.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0496   -0.8754   -2.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7305   -1.9778   -3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -2.3277   -0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5986   -2.0827   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064   -2.9801   -1.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2875   -3.4446   -0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344   -2.2924    0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5006   -2.5955    1.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0117   -1.3634    2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8252   -1.5906   -0.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8340   -2.4314   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -1.1401   -1.6791 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9695   -0.7689   -2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663   -2.4162   -2.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8989   -2.3594   -3.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -2.5176    0.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0044    3.4553    1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    2.5849    1.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    4.6906    2.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    3.9772    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    5.4027    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7902    4.6789    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    5.8576    1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    4.3317    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    3.0458    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    2.6876    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    3.6842    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353    4.9870    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    6.0713    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    5.3254    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    6.6130    1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -1.7980   -6.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5950   -2.1612   -6.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0743   -1.0724    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6328   -0.5544    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -3.4569    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7472   -2.3307    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    1.2864    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    2.2643    3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2503    0.4008    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.1427    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   -1.2874   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.0330   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -0.6342   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -2.0401   -4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -3.2137   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012117073D          

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    0.8198    5.4027    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C2=C(C([H])=C1O[H])[C@](OO[C@]1(C3=C([H])C(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])=C(C(=O)O[H])C(=C3C(=O)C3=C1C([H])=C([H])C(=C3O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C1=C([H])C([H])=C(C(O[H])=C1C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)36(55)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)37(56)28-18(4)30(44(63)64)24(12-22(28)48)65-45-41(60)39(58)42(26(14-50)67-45)68-46-40(59)38(57)35(54)25(13-49)66-46/h7-12,25-26,35,38-42,45-46,49-54,57-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)/t25-,26-,35+,38+,39-,40-,41-,42+,45+,46-,47+,48+/m0/s1

> <INCHI_KEY>
MVIOXXHCLPZAAQ-DCWUOCOFSA-N

> <FORMULA>
C48H50O22

> <MOLECULAR_WEIGHT>
978.906

> <EXACT_MASS>
978.27937325

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
97.54593205114509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S)-10-{[(9S)-3-carboxy-2-{[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
4.647760557000001

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4224776098341305

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4468056057911305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858129757629605

> <JCHEM_POLAR_SURFACE_AREA>
366.41999999999996

> <JCHEM_REFRACTIVITY>
237.75650000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-10-{[(9S)-3-carboxy-2-{[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
   -2.8236   -1.4879   -5.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.4568   -4.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -1.4948   -3.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.4782   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -1.4231   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804   -1.3878   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -1.4029   -3.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -1.3628   -4.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -1.3869   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -1.3505   -2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149   -1.4289   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -1.4697    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -1.5636    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -1.6119    2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910   -1.7029    4.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0464   -1.6263    2.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0262   -1.4048   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -1.3949   -0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2188   -2.6231    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.2806    0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4934    1.9309    0.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9404    1.4547    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    2.3379    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    1.4421    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    1.7670    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.8310    1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.0544    0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8580   -0.0413   -0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.1141   -1.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0496   -0.8754   -2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -1.9778   -3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -2.3277   -0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5986   -2.0827   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064   -2.9801   -1.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2875   -3.4446   -0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344   -2.2924    0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5006   -2.5955    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.824  -1.488  -5.806  0.00  0.00           C+0
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HETATM    3  C   UNK     0      -1.778  -1.495  -3.587  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.842  -1.478  -2.227  0.00  0.00           C+0
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HETATM    6  C   UNK     0      -4.180  -1.388  -2.267  0.00  0.00           C+0
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HETATM    8  O   UNK     0      -5.318  -1.363  -4.377  0.00  0.00           O+0
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HETATM   88  H   UNK     0      -2.327   0.575   2.545  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.250   0.401   0.715  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.996   0.143   1.730  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.427  -1.287  -1.123  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.481   0.033  -2.784  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.118  -0.634  -2.406  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.239  -2.040  -4.033  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.900  -3.214  -1.032  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.953  -3.866  -1.582  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.029  -1.545   0.651  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.374  -3.266   1.655  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.805  -2.928   2.551  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.263  -0.708   2.351  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.241  -0.731   0.086  0.00  0.00           H+0
HETATM  102  H   UNK     0      10.736  -2.143  -0.575  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.316  -0.347  -1.450  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.447  -1.538  -3.016  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.230  -3.155  -2.217  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.843  -3.313  -3.786  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.250  -3.503   1.019  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.477  -2.263   2.761  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.705  -1.509   2.479  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.261  -2.752   1.044  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.218   4.768   2.788  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.175   5.623   2.940  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.661   6.064   1.182  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.825   5.602   2.405  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.918   1.646  -0.008  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.688   3.411  -0.248  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.405   6.630  -0.636  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.434   5.620   0.417  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.285   6.738   1.179  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.132   7.090   1.502  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   74                                                  
CONECT    4    3    5   75                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7   76                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   77                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   78                                                       
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   79                                                       
CONECT   20   16   21   11                                                  
CONECT   21   20   80   81   82                                             
CONECT   22   12   23   24    5                                             
CONECT   23   22   83   84   85                                             
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   64                                             
CONECT   27   26   86   87   88                                             
CONECT   28   26   29   60                                                  
CONECT   29   28   30   89                                                  
CONECT   30   29   31   54                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   52   90                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   37   91                                             
CONECT   35   34   36   92   93                                             
CONECT   36   35   94                                                       
CONECT   37   34   38   50   95                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   48   96                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   44   97                                             
CONECT   42   41   43   98   99                                             
CONECT   43   42  100                                                       
CONECT   44   41   45   46  101                                             
CONECT   45   44  102                                                       
CONECT   46   44   47   48  103                                             
CONECT   47   46  104                                                       
CONECT   48   46   49   39  105                                             
CONECT   49   48  106                                                       
CONECT   50   37   51   52  107                                             
CONECT   51   50  108                                                       
CONECT   52   50   53   32  109                                             
CONECT   53   52  110                                                       
CONECT   54   30   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  111                                                       
CONECT   58   54   59   60                                                  
CONECT   59   58  112  113  114                                             
CONECT   60   58   61   28                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   69                                                  
CONECT   64   63   65   26                                                  
CONECT   65   64   66  115                                                  
CONECT   66   65   67  116                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67  117  118  119                                             
CONECT   69   67   70   63                                                  
CONECT   70   69  120                                                       
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    3                                                            
CONECT   75    4                                                            
CONECT   76    8                                                            
CONECT   77   13                                                            
CONECT   78   15                                                            
CONECT   79   19                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   29                                                            
CONECT   90   32                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   57                                                            
CONECT  112   59                                                            
CONECT  113   59                                                            
CONECT  114   59                                                            
CONECT  115   65                                                            
CONECT  116   66                                                            
CONECT  117   68                                                            
CONECT  118   68                                                            
CONECT  119   68                                                            
CONECT  120   70                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  254    0
END

RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
   -2.8236   -1.4879   -5.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.4568   -4.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -1.4948   -3.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.4782   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -1.4231   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804   -1.3878   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -1.4029   -3.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1899    0.8310    1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.0544    0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2854    6.7384    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    7.0899    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(10S)-10-{[(9S)-3-carboxy-2-{[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylate	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(10S)-10-{[(9S)-3-carboxy-2-{[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

(10S)-10-{[(9S)-3-carboxy-2-{[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)C=C1[C@]2(C)OO[C@@]1(C)C2=CC(O)=C(C(O)=O)C(C)=C2C(=O)C2=C1C=CC(C)=C2O

InChI Identifier

InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)36(55)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)37(56)28-18(4)30(44(63)64)24(12-22(28)48)65-45-41(60)39(58)42(26(14-50)67-45)68-46-40(59)38(57)35(54)25(13-49)66-46/h7-12,25-26,35,38-42,45-46,49-54,57-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)/t25-,26-,35+,38+,39-,40-,41-,42+,45+,46-,47+,48+/m0/s1

InChI Key

MVIOXXHCLPZAAQ-DCWUOCOFSA-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	NPAtlas	10724002
Streptomyces sp. NA-148	Bacteria	KNApSAcK

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	1.97	ALOGPS
logP	4.65	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	366.42 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	237.76 m³·mol⁻¹	ChemAxon
Polarizability	97.55 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011643

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9018897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10843603

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Adxanthromycin B (NP0003195)

MOL for NP0003195 (Adxanthromycin B)

3D MOL for NP0003195 (Adxanthromycin B)

3D SDF for NP0003195 (Adxanthromycin B)

3D-SDF for NP0003195 (Adxanthromycin B)

PDB for NP0003195 (Adxanthromycin B)

3D PDB for NP0003195 (Adxanthromycin B)

SMILES for NP0003195 (Adxanthromycin B)

INCHI for NP0003195 (Adxanthromycin B)

Structure for NP0003195 (Adxanthromycin B)

3D Structure for NP0003195 (Adxanthromycin B)