NP-MRD: Showing NP-Card for n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid (NP0288802)

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Record Information

Version

2.0

Created at

2022-09-09 18:40:39 UTC

Updated at

2022-09-09 18:40:40 UTC

NP-MRD ID

NP0288802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220402D          

 56 57  0  0  0  0            999 V2000
    8.3014   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446   -2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126   -2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -3.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239   -4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5487   -3.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -4.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -5.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -4.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -8.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -7.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -6.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -3.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -2.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869   -1.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054   -3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -2.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   -2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 42 49  1  0  0  0  0
 49 50  2  0  0  0  0
  8 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
  -11.7353    3.2618   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4675    2.5094   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7812    1.7941   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4376    1.0609    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7926    0.3592    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3465    0.2486    1.5586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7013    0.0898    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5327   -0.6383    0.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8958   -1.9150    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -0.7779   -0.7125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6243   -1.4577   -1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8966   -1.7233   -3.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908   -1.6755   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8936   -2.9563    0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -1.2824   -0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -2.2522   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -2.6548   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -2.4571   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.8397   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -1.6889   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -2.1562   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.0580   -0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6796   -1.9847    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -2.3814    1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.1723   -0.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7974    1.0998    1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    0.0806    0.5651 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5030    0.9798    1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2984   -0.5400   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026   -0.5196   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -0.1687   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -0.1623   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063    0.1872   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0707    0.2263   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5755   -0.1315   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8045    0.5299    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0493    0.6158    1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1836    0.7557    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    0.9535    2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6375    0.8522    3.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8501    1.2406    2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8361    1.3527    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5026    1.1740    0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5046    1.2903   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2266    0.8887    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4930   -0.7905   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9968   -2.4225   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8262   -2.8265   -3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8660   -1.3250   -3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4287   -1.2053   -3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -3.1991    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -3.1767    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -1.7844    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -3.1367   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8296    0.5439    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5287   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    0.0716    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -0.8091   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -0.7712   -3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930    0.0904   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1676   -0.3993   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2808    0.4446    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8145   -0.8220   -2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4184   -0.8796   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092220402D          

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M  END
> <DATABASE_ID>
NP0288802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C(O)=NC\C=C/C=C(\C)C(OC)C(C)C(O)C(O)\C=C\C=C/C=C/C=C(\C)C(=O)C1=C(O)C=CN(C)C1=O)C1(O)CC(O)C(C)(C)C(O1)\C=C/C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C44H62N2O10/c1-10-12-16-24-36-43(6,7)35(49)28-44(54,56-36)32(11-2)41(52)45-26-20-19-22-30(4)40(55-9)31(5)39(51)34(48)23-18-15-13-14-17-21-29(3)38(50)37-33(47)25-27-46(8)42(37)53/h10,12-25,27,31-32,34-36,39-40,47-49,51,54H,11,26,28H2,1-9H3,(H,45,52)/b12-10+,15-13-,17-14+,20-19-,23-18+,24-16-,29-21+,30-22+

> <INCHI_KEY>
HMBDLBWGDMNPDW-CNKQTDJTSA-N

> <FORMULA>
C44H62N2O10

> <MOLECULAR_WEIGHT>
778.984

> <EXACT_MASS>
778.440446204

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.64041651288127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2Z,4E,10E,12Z,14E,16E)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1Z,3E)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid

> <JCHEM_LOGP>
5.843988738333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.558029770767865

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6252189714095815

> <JCHEM_PKA_STRONGEST_BASIC>
3.2618993828801566

> <JCHEM_POLAR_SURFACE_AREA>
189.57999999999998

> <JCHEM_REFRACTIVITY>
228.69200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z,4E,10E,12Z,14E,16E)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1Z,3E)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid

> <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      15.496  -2.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.763  -4.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.584  -5.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.851  -6.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.671  -7.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.224  -7.141   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.044  -8.131   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.597  -7.604   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.330  -9.121   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.057  -7.604   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.287  -6.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.747  -6.271   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.287  -8.938   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.057 -10.272   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       5.747  -8.938   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.977 -10.272   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.437 -10.272   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -11.605   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.437 -12.939   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -14.273   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.127 -14.273   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.437 -15.606   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.127 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.977 -15.606   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.747 -14.273   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.747 -16.940   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.977 -18.274   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.287 -16.940   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.057 -15.606   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.057 -18.274   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.597 -18.274   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.367 -19.607   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.907 -19.607   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.677 -18.274   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.217 -18.274   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.987 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.527 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.297 -18.274   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.297 -15.606   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.527 -14.273   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.837 -15.606   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.607 -14.273   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.837 -12.939   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      21.147 -14.273   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.917 -15.606   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      21.147 -16.940   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      21.917 -18.274   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.607 -16.940   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.837 -18.274   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.330  -6.088   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.510  -5.098   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.242  -3.581   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.957  -5.624   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.534  -4.197   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.463  -5.304   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   54                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   51                                             
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   49                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42   50                                                  
CONECT   50   49                                                            
CONECT   51    8   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    6   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₂N₂O₁₀

Average Mass

778.9840 Da

Monoisotopic Mass

778.44045 Da

IUPAC Name

N-[(2Z,4E,10E,12Z,14E,16E)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1Z,3E)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid

Traditional Name

N-[(2Z,4E,10E,12Z,14E,16E)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1Z,3E)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C(O)=NC\C=C/C=C(\C)C(OC)C(C)C(O)C(O)\C=C\C=C/C=C/C=C(\C)C(=O)C1=C(O)C=CN(C)C1=O)C1(O)CC(O)C(C)(C)C(O1)\C=C/C=C/C

InChI Identifier

InChI=1S/C44H62N2O10/c1-10-12-16-24-36-43(6,7)35(49)28-44(54,56-36)32(11-2)41(52)45-26-20-19-22-30(4)40(55-9)31(5)39(51)34(48)23-18-15-13-14-17-21-29(3)38(50)37-33(47)25-27-46(8)42(37)53/h10,12-25,27,31-32,34-36,39-40,47-49,51,54H,11,26,28H2,1-9H3,(H,45,52)/b12-10+,15-13-,17-14+,20-19-,23-18+,24-16-,29-21+,30-22+

InChI Key

HMBDLBWGDMNPDW-CNKQTDJTSA-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
Streptomyces griseus	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
logP	5.84	ChemAxon
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.58 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	228.69 m³·mol⁻¹	ChemAxon
Polarizability	84.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid (NP0288802)

MOL for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)

3D MOL for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)

3D SDF for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)

3D-SDF for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)

PDB for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)

3D PDB for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)

SMILES for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)

INCHI for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)

Structure for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)

3D Structure for NP0288802 (n-[(2z,4e,10e,12z,14e,16e)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaen-1-yl]-2-{2,4-dihydroxy-5,5-dimethyl-6-[(1z,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidic acid)