NP-MRD: Showing NP-Card for methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate (NP0284080)

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Record Information

Version

2.0

Created at

2022-09-09 11:37:55 UTC

Updated at

2022-09-09 11:37:55 UTC

NP-MRD ID

NP0284080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate

Description

Altromycin D belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Altromycin D is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500322D          

 65 72  0  0  0  0            999 V2000
   -1.3841   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -4.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -4.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6911    0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    4.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278    3.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    2.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177    1.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4438    1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    2.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -4.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -3.3196    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 45 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
  5 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  3 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
   -9.3365   -1.2361   -3.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6260   -0.5661   -2.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657   -1.2816   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -2.4927   -2.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0099   -0.6012   -0.9244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8129    0.6405   -1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456   -0.9105   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534   -0.1649   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.4473   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -1.5083   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -2.3050    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -3.3192    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -4.0903    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -5.2529    2.5263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0161   -6.2021    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -5.6048    3.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -4.8360    3.9313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8745   -3.3910    4.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616   -3.9010    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1767   -2.8270    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761   -2.6158    0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383   -2.0031    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -1.7951    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -2.7979    0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -0.9200   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    0.1764   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    1.0291   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.7911   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.2824   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -0.6922   -0.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0212    0.0393    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -0.2358    0.7693 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7233   -1.6704    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    0.0961    1.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800    1.3416    2.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -0.9377    2.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.7478   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    0.5751   -0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5184    2.4839   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9701    2.9257   -1.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4508    3.7675   -2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383    5.0427   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8155    1.7000   -1.1513 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.1024    1.4040    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8995    2.6564    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1353    2.7398   -1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2186    2.5050    0.9929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8868    2.3923    2.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2426    2.0078    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201500322D          

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M  END
> <DATABASE_ID>
NP0284080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2(C)N(C)C)C2=CC=C3C(=O)C4=CC(=C5C(=O)C=C(OC5=C4C(=O)C3=C2O)C2(C)OC2C)C(O)(C2CC(OC)C(O)C(C)O2)C(=O)OC)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H59NO17/c1-19-37(50)28(57-9)16-32(61-19)47(56,44(55)59-11)26-14-25-35(42-36(26)27(49)15-31(63-42)46(6)22(4)65-46)41(54)34-24(39(25)52)13-12-23(40(34)53)30-18-45(5,48(7)8)43(21(3)60-30)64-33-17-29(58-10)38(51)20(2)62-33/h12-15,19-22,28-30,32-33,37-38,43,50-51,53,56H,16-18H2,1-11H3

> <INCHI_KEY>
CSPDCSMLEJFUJJ-UHFFFAOYSA-N

> <FORMULA>
C47H59NO17

> <MOLECULAR_WEIGHT>
909.979

> <EXACT_MASS>
909.378299444

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
95.5988168540197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.0655924524856326

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.452049682182432

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.171466684412726

> <JCHEM_PKA_STRONGEST_BASIC>
8.070396484205697

> <JCHEM_POLAR_SURFACE_AREA>
238.80999999999995

> <JCHEM_REFRACTIVITY>
230.2715

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -2.584  -3.577   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.071  -3.868   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.567  -5.323   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.945  -5.614   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.449  -7.070   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.961  -7.361   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.969  -6.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.465  -4.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.953  -4.450   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.473  -3.577   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.986  -3.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.490  -5.323   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.482  -6.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.610  -7.536   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.244  -8.009   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.807  -8.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.442  -8.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.076   0.788   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.051  -2.704   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.067  -4.450   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.722  -5.199   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.588  -4.207   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.039  -5.645   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.283  -7.166   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.059   2.534   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.223   1.526   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.067   3.699   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.563   5.154   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.571   6.318   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.067   7.773   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.555   8.064   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.084   6.027   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.092   7.191   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      18.588   4.572   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.100   4.281   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      17.580   3.408   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      13.895   3.543   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      14.186   5.055   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.440   3.039   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      11.276   4.047   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.441  -8.234   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.071  -7.943   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.080  -9.107   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.576  -6.488   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.088  -6.197   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   45                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   24   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   21   38                                                  
CONECT   38   37   18   39                                                  
CONECT   39   38                                                            
CONECT   40   31   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   40   44                                                  
CONECT   44   43                                                            
CONECT   45   26   46   47   57                                             
CONECT   46   45                                                            
CONECT   47   45   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47                                                       
CONECT   57   45   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61    5   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    3   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetic acid	Generator

Chemical Formula

C₄₇H₅₉NO₁₇

Average Mass

909.9790 Da

Monoisotopic Mass

909.37830 Da

IUPAC Name

methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2(C)N(C)C)C2=CC=C3C(=O)C4=CC(=C5C(=O)C=C(OC5=C4C(=O)C3=C2O)C2(C)OC2C)C(O)(C2CC(OC)C(O)C(C)O2)C(=O)OC)OC(C)C1O

InChI Identifier

InChI=1S/C47H59NO17/c1-19-37(50)28(57-9)16-32(61-19)47(56,44(55)59-11)26-14-25-35(42-36(26)27(49)15-31(63-42)46(6)22(4)65-46)41(54)34-24(39(25)52)13-12-23(40(34)53)30-18-45(5,48(7)8)43(21(3)60-30)64-33-17-29(58-10)38(51)20(2)62-33/h12-15,19-22,28-30,32-33,37-38,43,50-51,53,56H,16-18H2,1-11H3

InChI Key

CSPDCSMLEJFUJJ-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
9,10-anthraquinone
Anthraquinone
Anthracene
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Aryl ketone
Aralkylamine
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Monosaccharide
Oxane
Vinylogous acid
Methyl ester
Tertiary alcohol
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic alcohol
Amine
Organopnictogen compound
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	2.68	ALOGPS
logP	2.07	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	238.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	230.27 m³·mol⁻¹	ChemAxon
Polarizability	95.6 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

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

195572

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate (NP0284080)

MOL for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)

3D MOL for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)

3D SDF for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)

3D-SDF for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)

PDB for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)

3D PDB for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)

SMILES for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)

INCHI for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)

Structure for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)

3D Structure for NP0284080 (methyl 2-{10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-4,7,12-trioxo-1-oxatetraphen-5-yl}-2-hydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)acetate)