NP-MRD: Showing NP-Card for (1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one (NP0278131)

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Record Information

Version

2.0

Created at

2022-09-09 03:03:00 UTC

Updated at

2022-09-09 03:03:00 UTC

NP-MRD ID

NP0278131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one

Description

(1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one is found in Nocardia argentinensis. (1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one was first documented in 2005 (PMID: 16344486). Based on a literature review a small amount of articles have been published on Nodusmicin (PMID: 32208643) (PMID: 21927992).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205032D          

 30 33  0  0  1  0            999 V2000
    0.4343    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    2.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.5069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3312    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.5781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0135    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    1.0463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5178   -0.1367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1472   -0.7003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0221   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5764   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6457    0.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.7864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0947    1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    0.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1405   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -0.9371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0634   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.2158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7468   -0.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0799   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    0.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    0.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
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 18 17  1  1  0  0  0
  5 18  1  0  0  0  0
  9 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
   -1.3680    5.0260   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    4.0810    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    2.7905    0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2318    1.2876   -1.0027 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2575   -1.9222   -0.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0896   -2.3713    0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9160   -0.1447    2.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436    0.2144    1.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7047   -0.2963    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -0.1658   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3589   -1.1327   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.2389   -2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -1.0705   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.1578   -0.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8744   -0.3048   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -0.1848    0.7332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0863   -1.4893    1.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8627   -2.2001    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -1.4169    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    0.8494    1.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    2.1801    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    3.0132    2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4877    1.4371   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7586    0.2277   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.4557   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -2.7000   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -3.3669    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -2.8380    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357   -1.1642    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -1.8154   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -2.8797    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.1892    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    0.5762    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    1.0558    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -2.0968   -2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -3.2346   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -2.1791   -3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -1.9366   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    0.9295   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1329    0.0837    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -2.1513    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0937   -3.0296    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648   -1.3269    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29  3  1  0
 18  5  1  0
  9  8  1  0
 14 16  1  0
  1 31  1  0
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  3 34  1  6
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  8 40  1  1
 16 50  1  1
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 26 63  1  0
 27 64  1  0
M  END


  Mrv1652309092205032D          

 30 33  0  0  1  0            999 V2000
    0.4343    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    2.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.5069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3312    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.5781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0135    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    1.0463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5178   -0.1367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1472   -0.7003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0221   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9548    0.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0947    1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3582   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -0.9371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0634   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.2158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0799   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6508    0.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0278131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@@]2([C@@H]3[C@H](O)[C@@H](C)[C@H]4O)\C(C)=C/[C@@H](C)[C@H](OC1=O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O7/c1-10-8-11(2)23-14(9-16(28-5)22(27)29-20(10)13(4)24)6-7-15-17(23)18(25)12(3)19(26)21(15)30-23/h6-8,10,12-21,24-26H,9H2,1-5H3/b11-8-/t10-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,23+/m1/s1

> <INCHI_KEY>
LUCYVUUQBYQHOV-GFCOOTNGSA-N

> <FORMULA>
C23H34O7

> <MOLECULAR_WEIGHT>
422.518

> <EXACT_MASS>
422.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78005752649577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,18-dien-14-one

> <JCHEM_LOGP>
0.650095937666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.337752210401622

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689379554229912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0210960758776775

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
110.6801

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,18-dien-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.811   4.487   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.332   4.249   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.887   2.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.352   2.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.456   1.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.492   0.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.184   2.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.758   1.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.567  -0.255   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.742  -1.307   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.508  -2.829   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.144  -0.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.409  -1.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.249   0.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.539   1.725   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.633   1.468   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.777   1.881   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.182   0.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.996  -1.212   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.900  -2.459   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.535  -1.933   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.951  -1.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.118  -3.045   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.137  -0.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.394  -0.569   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.016  -1.978   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.303   0.674   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.640   1.076   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.139   1.461   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.081   0.243   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    5    9   19                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29                                                       
CONECT   29   28    3   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₇

Average Mass

422.5180 Da

Monoisotopic Mass

422.23045 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@@]2([C@@H]3[C@H](O)[C@@H](C)[C@H]4O)\C(C)=C/[C@@H](C)[C@H](OC1=O)[C@@H](C)O

InChI Identifier

InChI=1S/C23H34O7/c1-10-8-11(2)23-14(9-16(28-5)22(27)29-20(10)13(4)24)6-7-15-17(23)18(25)12(3)19(26)21(15)30-23/h6-8,10,12-21,24-26H,9H2,1-5H3/b11-8-/t10-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,23+/m1/s1

InChI Key

LUCYVUUQBYQHOV-GFCOOTNGSA-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

Species Name	Source	Reference
Nocardia argentinensis	LOTUS Database	35616633

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

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

82951824

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101643013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dhakal D, Han JM, Mishra R, Pandey RP, Kim TS, Rayamajhi V, Jung HJ, Yamaguchi T, Sohng JK: Characterization of Tailoring Steps of Nargenicin A1 Biosynthesis Reveals a Novel Analogue with Anticancer Activities. ACS Chem Biol. 2020 Jun 19;15(6):1370-1380. doi: 10.1021/acschembio.9b01034. Epub 2020 Apr 3. [PubMed:32208643 ]
Maharjan S, Aryal N, Bhattarai S, Koju D, Lamichhane J, Sohng JK: Biosynthesis of the nargenicin A1 pyrrole moiety from Nocardia sp. CS682. Appl Microbiol Biotechnol. 2012 Jan;93(2):687-96. doi: 10.1007/s00253-011-3567-x. Epub 2011 Sep 18. [PubMed:21927992 ]
Gouda H, Sunazuka T, Ui H, Handa M, Sakoh Y, Iwai Y, Hirono S, Omura S: Stereostructure of luminamicin, an anaerobic antibiotic, via molecular dynamics, NMR spectroscopy, and the modified Mosher method. Proc Natl Acad Sci U S A. 2005 Dec 20;102(51):18286-91. doi: 10.1073/pnas.0508425102. Epub 2005 Dec 12. [PubMed:16344486 ]
LOTUS database [Link]

Showing NP-Card for (1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one (NP0278131)

MOL for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)

3D MOL for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)

3D SDF for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)

3D-SDF for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)

PDB for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)

3D PDB for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)

SMILES for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)

INCHI for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)

Structure for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)

3D Structure for NP0278131 ((1s,3r,4r,5r,6r,7s,8r,11s,13s,16s,17r,18e)-4,6-dihydroxy-16-[(1r)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0¹,⁷.0³,⁸]nonadeca-9,18-dien-14-one)