NP-MRD: Showing NP-Card for n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide (NP0201200)

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Record Information

Version

2.0

Created at

2022-09-04 20:11:58 UTC

Updated at

2022-09-04 20:11:58 UTC

NP-MRD ID

NP0201200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide

Description

Halishigamide B belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on halishigamide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222112D          

 60 62  0  0  0  0            999 V2000
    8.2137    3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -0.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192   -2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -0.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    1.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    2.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1953    2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7713    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3658    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1584    0.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5824    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    9.2618   -2.2693   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4697   -0.7353    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6931   -2.0366    2.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2786   -3.2362    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0592   -1.8027    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042222112D          

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  1  2  1  0  0  0  0
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  7  9  1  0  0  0  0
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 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1OC(=O)CC(O)C\C=C\C(=O)C(C)C(OC)C(=O)N=C(O)C2=COC(=N2)C2=COC(\C=C\CCC1C)=N2)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H60N4O13/c1-26-13-9-10-17-38-44-32(24-58-38)43-45-31(23-59-43)41(53)46-42(54)40(57-8)29(4)33(50)15-11-14-30(49)21-39(52)60-37(26)22-36(56-7)27(2)18-19-34(51)28(3)35(55-6)16-12-20-47(5)25-48/h10-12,15,17,20,23-30,35-37,40,49H,9,13-14,16,18-19,21-22H2,1-8H3,(H,46,53,54)/b15-11+,17-10+,20-12+

> <INCHI_KEY>
MZLOSGDTQKLQHX-BVXXYHMNSA-N

> <FORMULA>
C43H60N4O13

> <MOLECULAR_WEIGHT>
840.968

> <EXACT_MASS>
840.415688008

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
88.88859484967602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E)-11-[(12E,23E)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1^{2,5}]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide

> <JCHEM_LOGP>
4.413565491333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.943680232095858

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.820285233596969

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4537916101123063

> <JCHEM_POLAR_SURFACE_AREA>
230.38999999999996

> <JCHEM_REFRACTIVITY>
230.8992000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E)-11-[(12E,23E)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1^{2,5}]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      15.332   6.199   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.853   5.772   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.483   4.277   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.633   2.355   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.743   1.287   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.373  -0.208   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.893  -0.635   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.483  -1.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.113  -2.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.222  -3.838   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.633  -3.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.524  -2.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.044  -2.557   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.934  -1.489   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.304   0.006   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.455  -1.916   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.085  -3.411   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.345  -0.848   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.975  -2.343   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.245  -3.859   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.865  -1.275   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.496  -2.770   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.756  -0.208   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.276  -0.635   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.906  -2.130   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.166   0.433   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.557   1.094   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.471   2.435   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.226   3.443   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.500   2.085   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.842   4.553   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.183   3.051   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.717   2.911   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.865   4.277   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.228   3.880   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.975   3.209   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.455   3.636   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.564   2.569   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.044   2.996   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.154   1.928   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.784   0.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.592   3.209   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.222   1.714   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.072   3.636   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.182   2.569   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.661   2.996   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.031   4.491   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.771   1.928   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.401   0.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.251   2.355   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.360   1.287   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.840   1.714   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.949   0.647   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      26.429   1.074   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      26.799   2.569   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      27.539   0.006   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      29.018   0.433   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      21.620   3.850   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      23.100   4.277   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   27                                                       
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   32                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    5   42                                                  
CONECT   42   41                                                            
CONECT   43    3   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   51   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₀N₄O₁₃

Average Mass

840.9680 Da

Monoisotopic Mass

840.41569 Da

IUPAC Name

N-[(1E)-11-[(12E,23E)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1^{2,5}]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(CC1OC(=O)CC(O)C\C=C\C(=O)C(C)C(OC)C(=O)N=C(O)C2=COC(=N2)C2=COC(\C=C\CCC1C)=N2)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC

InChI Identifier

InChI=1S/C43H60N4O13/c1-26-13-9-10-17-38-44-32(24-58-38)43-45-31(23-59-43)41(53)46-42(54)40(57-8)29(4)33(50)15-11-14-30(49)21-39(52)60-37(26)22-36(56-7)27(2)18-19-34(51)28(3)35(55-6)16-12-20-47(5)25-48/h10-12,15,17,20,23-30,35-37,40,49H,9,13-14,16,18-19,21-22H2,1-8H3,(H,46,53,54)/b15-11+,17-10+,20-12+

InChI Key

MZLOSGDTQKLQHX-BVXXYHMNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Macrolactam
Azole
Carboxylic acid imide
Heteroaromatic compound
Dicarboximide
Tertiary carboxylic acid amide
Oxazole
Carboxylic acid imide, n-unsubstituted
Carboxamide group
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.41	ChemAxon
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	230.39 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	230.9 m³·mol⁻¹	ChemAxon
Polarizability	88.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050117

Chemspider ID

10476457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10581367

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide (NP0201200)

MOL for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D MOL for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D SDF for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D-SDF for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

PDB for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D PDB for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

SMILES for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

INCHI for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

Structure for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D Structure for NP0201200 (n-[(1e)-11-[(12e,23e)-6,15-dihydroxy-9-methoxy-10,20-dimethyl-8,11,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.1²,⁵]nonacosa-1(27),2(29),4,6,12,23,25(28)-heptaen-19-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)