NP-MRD: Showing NP-Card for 4-O-methylepelmycin D (NP0003517)

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Record Information

Version

2.0

Created at

2020-12-09 00:44:33 UTC

Updated at

2021-07-15 16:46:37 UTC

NP-MRD ID

NP0003517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-O-methylepelmycin D

Provided By

NPAtlas

Description

4-O-methylepelmycin D is found in Streptomyces. 4-O-methylepelmycin D was first documented in 2000 (PMID: 11079805). Based on a literature review very few articles have been published on 4-O-Methylepelmycin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 80 84  0  0  0  0            999 V2000
    0.5106    2.7186   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    3.6124   -2.9825 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5536   -1.2162    0.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    0.4843    6.1777    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    5.3879    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    6.7624    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -1.2800   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796   -3.5832   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -5.3882    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -6.7372   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -6.4809    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -7.1329    0.4904 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
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 23 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 41 42  1  0
 42 43  2  0
 27  3  1  0
 41 34  1  0
 18  8  1  0
 26 19  1  0
 42 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  8 53  1  1
  9 54  1  0
  9 55  1  0
 10 56  1  6
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  6
 15 64  1  0
 16 65  1  1
 17 66  1  0
 17 67  1  0
 17 68  1  0
 21 69  1  0
 25 70  1  0
 27 71  1  6
 31 72  1  0
 31 73  1  0
 31 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
M  END


  Mrv1652307012117093D          

 80 84  0  0  0  0            999 V2000
    0.5106    2.7186   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    3.6124   -2.9825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1653    2.9955   -1.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8192    3.9352   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.7569   -1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6530    0.7901   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4306   -0.2422   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -0.2030    0.8264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6791   -0.0626    0.3901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5536   -1.2162    0.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8878   -0.8995    0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -0.7253   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7257   -0.2592    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.7221    2.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0504   -1.3534    3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -1.2953    2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8250    0.0209    3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -1.2973    1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    0.4742   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -0.8249   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.7873   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.1481   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -0.1355   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.1815   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.1131   -1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    1.4674   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    2.8364   -1.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4818    3.6627    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    3.1385    1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    5.0133    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    5.8288    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.4355   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    0.4779   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -1.7912   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746   -2.1159   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -3.3866   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -4.3796   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -4.1062   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -5.1347    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -6.4499    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -2.8119   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -2.5170   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -3.4785    0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    2.4180   -4.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.1920   -4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    1.7746   -3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    3.9262   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.5396   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    4.3375   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    1.3581   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    2.0668   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    1.4786    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    0.7641    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    0.8982    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    0.0190   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.0550    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8834    0.2229   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068   -1.5251   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -0.7097   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760    0.6875    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628    0.0514    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1493   -0.9815    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.8373    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -2.1012    3.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -2.0748    3.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    0.4255    3.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -0.1870    4.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.7169    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -2.7150    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    3.0891   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    3.2505   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    6.1777    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    5.3879    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    6.7624    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -1.2800   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796   -3.5832   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -5.3882    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -6.7372   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -6.4809    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -7.1329    0.4904 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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  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  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 27  3  1  0  0  0  0
 41 34  1  0  0  0  0
 18  8  1  0  0  0  0
 26 19  1  0  0  0  0
 42 22  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  1  0  0  0
  8 53  1  1  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  6  0  0  0
 15 64  1  0  0  0  0
 16 65  1  1  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 21 69  1  0  0  0  0
 25 70  1  0  0  0  0
 27 71  1  6  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(O[H])C3=C1C(=O)C1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1C3=O)[C@]([H])(C(=O)OC([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([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/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17+,18-,24+,25+,31+/m0/s1

> <INCHI_KEY>
XSSVYBYWQBNYOH-VUGYFHDVSA-N

> <FORMULA>
C31H37NO11

> <MOLECULAR_WEIGHT>
599.633

> <EXACT_MASS>
599.236661015

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.1016182048048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,4R)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.6209258678104237

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.758698559948362

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50217539288434

> <JCHEM_PKA_STRONGEST_BASIC>
7.81383683316858

> <JCHEM_POLAR_SURFACE_AREA>
172.29

> <JCHEM_REFRACTIVITY>
153.30249999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,4R)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    0.5106    2.7186   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    3.6124   -2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    2.9955   -1.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8192    3.9352   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.7569   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.7901   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4306   -0.2422   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -0.2030    0.8264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6791   -0.0626    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.2162    0.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8878   -0.8995    0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -0.7253   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7257   -0.2592    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.7221    2.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0504   -1.3534    3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -1.2953    2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8250    0.0209    3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -1.2973    1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    0.4742   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -0.8249   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.7873   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.1481   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -0.1355   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.1815   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.1131   -1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    1.4674   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    2.8364   -1.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4818    3.6627    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    3.1385    1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    5.0133    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    5.8288    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.4355   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    0.4779   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -1.7912   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746   -2.1159   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -3.3866   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -4.3796   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -4.1062   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -5.1347    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -6.4499    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -2.8119   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -2.5170   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -3.4785    0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    2.4180   -4.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.1920   -4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    1.7746   -3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    3.9262   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.5396   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    4.3375   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    1.3581   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    2.0668   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    1.4786    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    0.7641    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    0.8982    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    0.0190   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.0550    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8834    0.2229   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068   -1.5251   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -0.7097   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760    0.6875    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628    0.0514    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1493   -0.9815    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.8373    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -2.1012    3.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -2.0748    3.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    0.4255    3.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -0.1870    4.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.7169    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -2.7150    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    3.0891   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    3.2505   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    6.1777    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    5.3879    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    6.7624    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -1.2800   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796   -3.5832   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -5.3882    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -6.7372   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -6.4809    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -7.1329    0.4904 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
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 23 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
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 41 42  1  0
 42 43  2  0
 27  3  1  0
 41 34  1  0
 18  8  1  0
 26 19  1  0
 42 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  8 53  1  1
  9 54  1  0
  9 55  1  0
 10 56  1  6
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
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 13 62  1  0
 14 63  1  6
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 17 66  1  0
 17 67  1  0
 17 68  1  0
 21 69  1  0
 25 70  1  0
 27 71  1  6
 31 72  1  0
 31 73  1  0
 31 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
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       0.511   2.719  -3.978  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.158   3.612  -2.982  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.165   2.995  -1.574  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.819   3.935  -0.747  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.014   1.757  -1.665  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.653   0.790  -0.544  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.431  -0.242  -0.309  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.238  -0.203   0.826  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.679  -0.063   0.390  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.554  -1.216   0.881  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.888  -0.900   0.628  0.00  0.00           N+0
HETATM   12  C   UNK     0      -6.272  -0.725  -0.729  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.726  -0.259   1.526  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.183  -1.722   2.219  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.050  -1.353   3.244  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.810  -1.295   2.690  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.825   0.021   3.419  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.999  -1.297   1.585  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.789   0.474  -0.618  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.204  -0.825  -0.398  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.259  -1.787  -0.146  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.555  -1.148  -0.437  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.461  -0.136  -0.704  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.024   1.182  -0.928  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.015   2.113  -1.185  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.695   1.467  -0.882  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.239   2.836  -1.155  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.482   3.663   0.064  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.978   3.139   1.090  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.178   5.013   0.112  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.391   5.829   1.234  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.879  -0.436  -0.747  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.691   0.478  -0.988  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.330  -1.791  -0.510  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.675  -2.116  -0.538  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.110  -3.387  -0.313  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.186  -4.380  -0.049  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.838  -4.106  -0.010  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.909  -5.135   0.259  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.314  -6.450   0.497  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.426  -2.812  -0.242  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.986  -2.517  -0.196  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.221  -3.478   0.051  0.00  0.00           O+0
HETATM   44  H   UNK     0      -0.237   2.418  -4.772  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.343   3.192  -4.529  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.888   1.775  -3.563  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.168   3.926  -3.303  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.442   4.540  -2.882  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.565   4.338  -1.283  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.933   1.358  -2.664  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.063   2.067  -1.501  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.745   1.479   0.374  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.979   0.764   1.325  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.094   0.898   0.755  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.697   0.019  -0.714  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.303  -2.055   0.153  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.883   0.223  -0.786  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.007  -1.525  -1.009  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.457  -0.710  -1.458  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.376   0.688   1.985  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.663   0.051   0.962  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.149  -0.982   2.290  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.162  -2.837   2.249  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.321  -2.101   3.823  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.461  -2.075   3.432  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.793   0.426   3.380  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.024  -0.187   4.489  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.602   0.717   3.094  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.340  -2.715   0.024  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.889   3.089  -1.361  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.964   3.251  -1.911  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.484   6.178   1.745  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.147   5.388   1.936  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.895   6.762   0.854  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.343  -1.280  -0.754  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.180  -3.583  -0.346  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.538  -5.388   0.132  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.058  -6.737  -0.276  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.851  -6.481   1.476  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.441  -7.133   0.490  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4    5   27                                             
CONECT    4    3   49                                                       
CONECT    5    3    6   50   51                                             
CONECT    6    5    7   19   52                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   18   53                                             
CONECT    9    8   10   54   55                                             
CONECT   10    9   11   14   56                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   57   58   59                                             
CONECT   13   11   60   61   62                                             
CONECT   14   10   15   16   63                                             
CONECT   15   14   64                                                       
CONECT   16   14   17   18   65                                             
CONECT   17   16   66   67   68                                             
CONECT   18   16    8                                                       
CONECT   19    6   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   69                                                       
CONECT   22   20   23   42                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   70                                                       
CONECT   26   24   27   19                                                  
CONECT   27   26   28    3   71                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   72   73   74                                             
CONECT   32   23   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   41                                                  
CONECT   35   34   36   75                                                  
CONECT   36   35   37   76                                                  
CONECT   37   36   38   77                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   78   79   80                                             
CONECT   41   38   42   34                                                  
CONECT   42   41   43   22                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   21                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    0.5106    2.7186   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    3.6124   -2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    2.9955   -1.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8192    3.9352   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.7569   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.7901   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4306   -0.2422   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -0.2030    0.8264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6791   -0.0626    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.2162    0.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8878   -0.8995    0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -0.7253   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7257   -0.2592    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.7221    2.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0504   -1.3534    3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -1.2953    2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2040   -0.8249   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6746   -2.1159   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -3.3866   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -4.3796   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1618   -2.8373    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -2.1012    3.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -2.0748    3.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    0.4255    3.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7-O-Rhodosaminyl-4-O-methyl-epsilon-rhodomycinone	MeSH
Methyl 4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₃₁H₃₇NO₁₁

Average Mass

599.6330 Da

Monoisotopic Mass

599.23666 Da

IUPAC Name

methyl (1S,2R,4R)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

methyl (1S,2R,4R)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1(O)CC(O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1C(=O)OC)C(=O)C1=C(C(OC)=CC=C1)C3=O

InChI Identifier

InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17?,18-,24?,25+,31?/m0/s1

InChI Key

XSSVYBYWQBNYOH-VUGYFHDVSA-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	11079805

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	2.22	ALOGPS
logP	2.62	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	7.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	153.3 m³·mol⁻¹	ChemAxon
Polarizability	63.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010010

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8945189

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10769874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miyamoto Y, Ohta S, Johdo O, Nagamatsu Y, Yoshimoto A: Production of a new hybrid anthracycline 4-O-methylepelmycin by heterologous expression of dnrK in epelmycin-producing Streptomyces violaceus. J Antibiot (Tokyo). 2000 Aug;53(8):828-36. doi: 10.7164/antibiotics.53.828. [PubMed:11079805 ]

Showing NP-Card for 4-O-methylepelmycin D (NP0003517)

MOL for NP0003517 (4-O-methylepelmycin D)

3D MOL for NP0003517 (4-O-methylepelmycin D)

3D SDF for NP0003517 (4-O-methylepelmycin D)

3D-SDF for NP0003517 (4-O-methylepelmycin D)

PDB for NP0003517 (4-O-methylepelmycin D)

3D PDB for NP0003517 (4-O-methylepelmycin D)

SMILES for NP0003517 (4-O-methylepelmycin D)

INCHI for NP0003517 (4-O-methylepelmycin D)

Structure for NP0003517 (4-O-methylepelmycin D)

3D Structure for NP0003517 (4-O-methylepelmycin D)