NP-MRD: Showing NP-Card for 1-Deoxypyrromycin (NP0021512)

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Record Information

Version

2.0

Created at

2021-01-06 06:47:53 UTC

Updated at

2021-07-15 17:36:33 UTC

NP-MRD ID

NP0021512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Deoxypyrromycin

Provided By

NPAtlas

Description

1-Deoxypyrromycin is found in Streptomyces galilaeus. Based on a literature review very few articles have been published on ZINC226328977.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042108003D          

 76 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 16 17  1  0
 16 18  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 20 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 37  3  1  0
 18  8  1  0
 24 19  1  0
 34 28  1  0
 35 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  6
  8 51  1  6
  9 52  1  0
  9 53  1  0
 10 54  1  6
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  1
 15 62  1  0
 16 63  1  1
 17 64  1  0
 17 65  1  0
 17 66  1  0
 21 67  1  0
 25 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 37 73  1  1
 41 74  1  0
 41 75  1  0
 41 76  1  0
M  END

  Mrv1652307042108003D          

 76 80  0  0  0  0            999 V2000
    0.2535    2.9198    4.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    3.1579    2.6145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2386    2.0654    1.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3871    0.8806    2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    2.4750    0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4505    1.1534   -0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2923    0.3350    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -0.0523   -0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6780    0.5675    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8304   -0.3583    0.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1850   -1.1864    1.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.1266    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2156   -0.7204    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -1.0950   -1.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9739   -0.2048   -2.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -1.8494   -1.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0928   -1.6937   -2.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -1.3946   -0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    0.5251   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.8069    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.2087    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.6840   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -0.9929   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.3929   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.7652   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -1.9580   -2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -2.2766   -3.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -2.5758   -2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -3.4879   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -3.8308   -4.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649   -4.0603   -3.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829   -3.7230   -2.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -2.8102   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -2.2592   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.3026   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -0.9962    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.7820    1.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5202    2.9813    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    3.0619    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    4.0523    2.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    5.1619    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    2.9970    4.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    1.9175    4.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    3.7457    4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    3.2397    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.1516    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    0.3807    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    2.9617   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    3.1390    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.3840   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    0.4223   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    0.7317    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    1.5415   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464    0.3668    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -1.7139    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670   -2.9786    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -2.5968    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -1.1540    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726   -0.8880    3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766    0.4010    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -1.7648   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    0.6429   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -2.9621   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.6640   -3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -2.3716   -3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -2.0374   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.4368    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -0.3914   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -4.4931   -5.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -4.7789   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716   -4.1647   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -2.5669   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.2634    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    4.9354    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    5.4908    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    6.0394    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37  3  1  0  0  0  0
 18  8  1  0  0  0  0
 24 19  1  0  0  0  0
 34 28  1  0  0  0  0
 35 22  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  6  0  0  0
  8 51  1  6  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  6  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  1  0  0  0
 15 62  1  0  0  0  0
 16 63  1  1  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 21 67  1  0  0  0  0
 25 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 37 73  1  1  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C4=C(C([H])=C3C(=O)C2=C([H])C([H])=C1[H])[C@@]([H])(C(=O)OC([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]4([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17+,19+,20-,24+,25+,30-/m1/s1

> <INCHI_KEY>
LJZPVWKMAYDYAS-BNSBUQAESA-N

> <FORMULA>
C30H35NO10

> <MOLECULAR_WEIGHT>
569.607

> <EXACT_MASS>
569.226096331

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.85360051839365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.478587541805936

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.120173282861662

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4760458099469425

> <JCHEM_PKA_STRONGEST_BASIC>
8.666107359116076

> <JCHEM_POLAR_SURFACE_AREA>
163.06

> <JCHEM_REFRACTIVITY>
146.83929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,4S)-4-{[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    0.2535    2.9198    4.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    3.1579    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    2.0654    1.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3871    0.8806    2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    2.4750    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    1.1534   -0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2923    0.3350    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -0.0523   -0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6780    0.5675    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -0.3583    0.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1850   -1.1864    1.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.1266    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2156   -0.7204    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -1.0950   -1.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9739   -0.2048   -2.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -1.8494   -1.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0928   -1.6937   -2.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -1.3946   -0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    0.5251   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.8069    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.2087    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.6840   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -0.9929   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.3929   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.7652   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -1.9580   -2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -2.2766   -3.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -2.5758   -2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -3.4879   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -3.8308   -4.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649   -4.0603   -3.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829   -3.7230   -2.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -2.8102   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -2.2592   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.3026   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -0.9962    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.7820    1.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5202    2.9813    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    3.0619    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    4.0523    2.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    5.1619    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    2.9970    4.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    1.9175    4.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    3.7457    4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    3.2397    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.1516    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    0.3807    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    2.9617   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    3.1390    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.3840   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    0.4223   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    0.7317    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    1.5415   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464    0.3668    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -1.7139    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670   -2.9786    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -2.5968    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -1.1540    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726   -0.8880    3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766    0.4010    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -1.7648   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    0.6429   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -2.9621   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.6640   -3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -2.3716   -3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -2.0374   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.4368    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -0.3914   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -4.4931   -5.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -4.7789   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716   -4.1647   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -2.5669   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.2634    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    4.9354    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    5.4908    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    6.0394    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 20 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 37  3  1  0
 18  8  1  0
 24 19  1  0
 34 28  1  0
 35 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  6
  8 51  1  6
  9 52  1  0
  9 53  1  0
 10 54  1  6
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  1
 15 62  1  0
 16 63  1  1
 17 64  1  0
 17 65  1  0
 17 66  1  0
 21 67  1  0
 25 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 37 73  1  1
 41 74  1  0
 41 75  1  0
 41 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.254   2.920   4.030  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.141   3.158   2.615  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.239   2.065   1.671  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.387   0.881   2.089  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.206   2.475   0.272  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.451   1.153  -0.463  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.292   0.335   0.222  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.470  -0.052  -0.394  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.678   0.568   0.319  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.830  -0.358   0.112  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.185  -1.186   1.189  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.289  -2.127   1.707  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.216  -0.720   2.045  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.847  -1.095  -1.185  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.974  -0.205  -2.274  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.574  -1.849  -1.390  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.093  -1.694  -2.846  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.593  -1.395  -0.570  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.900   0.525  -0.499  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.885   0.807   0.440  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.136   0.209   0.398  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.448  -0.684  -0.572  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.516  -0.993  -1.516  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.273  -0.393  -1.467  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.385  -0.765  -2.470  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.888  -1.958  -2.547  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.081  -2.277  -3.430  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.220  -2.576  -2.568  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.601  -3.488  -3.526  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.688  -3.831  -4.502  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.865  -4.060  -3.528  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.783  -3.723  -2.555  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.425  -2.810  -1.584  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.167  -2.259  -1.606  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.780  -1.303  -0.595  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.609  -0.996   0.286  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.696   1.782   1.565  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.520   2.981   1.305  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.226   3.062   0.270  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.551   4.052   2.174  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.365   5.162   1.852  0.00  0.00           C+0
HETATM   42  H   UNK     0      -0.641   2.997   4.716  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.688   1.918   4.224  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.920   3.746   4.358  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.260   3.240   2.568  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.218   4.152   2.239  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.172   0.381   2.730  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.634   2.962  -0.263  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.053   3.139   0.262  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.799   1.384  -1.471  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.471   0.422  -1.400  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.445   0.732   1.396  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.913   1.542  -0.168  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.746   0.367   0.021  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.308  -1.714   2.022  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.167  -2.979   1.012  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.725  -2.597   2.639  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.185  -1.154   1.664  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.073  -0.888   3.115  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.277   0.401   1.915  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.740  -1.765  -1.274  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.385   0.643  -1.991  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.734  -2.962  -1.307  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.856  -0.664  -3.103  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.243  -2.372  -3.051  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.917  -2.037  -3.529  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.907   0.437   1.144  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.546  -0.391  -2.546  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.879  -4.493  -5.247  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.110  -4.779  -4.313  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.772  -4.165  -2.548  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.174  -2.567  -0.832  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.034   1.263   2.499  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.035   4.935   0.989  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.921   5.491   2.749  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.743   6.039   1.511  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4    5   37                                             
CONECT    4    3   47                                                       
CONECT    5    3    6   48   49                                             
CONECT    6    5    7   19   50                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   18   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   14   54                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   55   56   57                                             
CONECT   13   11   58   59   60                                             
CONECT   14   10   15   16   61                                             
CONECT   15   14   62                                                       
CONECT   16   14   17   18   63                                             
CONECT   17   16   64   65   66                                             
CONECT   18   16    8                                                       
CONECT   19    6   20   24                                                  
CONECT   20   19   21   37                                                  
CONECT   21   20   22   67                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   68                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   69                                                       
CONECT   31   29   32   70                                                  
CONECT   32   31   33   71                                                  
CONECT   33   32   34   72                                                  
CONECT   34   33   35   28                                                  
CONECT   35   34   36   22                                                  
CONECT   36   35                                                            
CONECT   37   20   38    3   73                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   74   75   76                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   21                                                            
CONECT   68   25                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   37                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    0.2535    2.9198    4.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    3.1579    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    2.0654    1.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3871    0.8806    2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    2.4750    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    1.1534   -0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2923    0.3350    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -0.0523   -0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6780    0.5675    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -0.3583    0.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1850   -1.1864    1.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.1266    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2156   -0.7204    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -1.0950   -1.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9739   -0.2048   -2.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -1.8494   -1.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0928   -1.6937   -2.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -1.3946   -0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    0.5251   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.8069    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.2087    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.6840   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -0.9929   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.3929   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.7652   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -1.9580   -2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -2.2766   -3.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -2.5758   -2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -3.4879   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -3.8308   -4.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649   -4.0603   -3.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829   -3.7230   -2.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -2.8102   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -2.2592   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.3026   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -0.9962    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.7820    1.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5202    2.9813    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    3.0619    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    4.0523    2.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    5.1619    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    2.9970    4.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    1.9175    4.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    3.7457    4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    3.2397    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.1516    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    0.3807    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    2.9617   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    3.1390    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.3840   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    0.4223   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    0.7317    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    1.5415   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464    0.3668    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -1.7139    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670   -2.9786    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -2.5968    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -1.1540    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726   -0.8880    3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766    0.4010    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -1.7648   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    0.6429   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -2.9621   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.6640   -3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -2.3716   -3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -2.0374   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.4368    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -0.3914   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -4.4931   -5.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -4.7789   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716   -4.1647   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -2.5669   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.2634    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    4.9354    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    5.4908    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    6.0394    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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  6 19  1  0
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 38 40  1  0
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  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  6
  8 51  1  6
  9 52  1  0
  9 53  1  0
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 37 73  1  1
 41 74  1  0
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 41 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₅NO₁₀

Average Mass

569.6070 Da

Monoisotopic Mass

569.22610 Da

IUPAC Name

methyl (1R,2R,4S)-4-{[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

methyl (1R,2R,4S)-4-{[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O)[C@@H](C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(C(O)=CC=C4)C(=O)C3=C2O)[C@H]1C(=O)OC

InChI Identifier

InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17+,19+,20-,24+,25+,30-/m1/s1

InChI Key

LJZPVWKMAYDYAS-BNSBUQAESA-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 galilaeus	NPAtlas	500500

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	2.54	ALOGPS
logP	2.48	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.48	ChemAxon
pKa (Strongest Basic)	8.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	163.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.84 m³·mol⁻¹	ChemAxon
Polarizability	59.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004219

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436735

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100805379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1-Deoxypyrromycin (NP0021512)

MOL for NP0021512 (1-Deoxypyrromycin)

3D MOL for NP0021512 (1-Deoxypyrromycin)

3D SDF for NP0021512 (1-Deoxypyrromycin)

3D-SDF for NP0021512 (1-Deoxypyrromycin)

PDB for NP0021512 (1-Deoxypyrromycin)

3D PDB for NP0021512 (1-Deoxypyrromycin)

SMILES for NP0021512 (1-Deoxypyrromycin)

INCHI for NP0021512 (1-Deoxypyrromycin)

Structure for NP0021512 (1-Deoxypyrromycin)

3D Structure for NP0021512 (1-Deoxypyrromycin)