NP-MRD: Showing NP-Card for (1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium (NP0210477)

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Record Information

Version

2.0

Created at

2022-09-05 08:18:38 UTC

Updated at

2022-09-05 08:18:38 UTC

NP-MRD ID

NP0210477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium

Description

UNII-6OQV6HU6GI, also known as hydroxysenkirkine, belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. (1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium is found in Packera anonyma. Based on a literature review very few articles have been published on UNII-6OQV6HU6GI.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210182D          

 27 29  0  0  1  0            999 V2000
    5.3780    3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    0.6948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0069    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    0.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2709    0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430   -1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -0.1622    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.4058   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8255    1.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    2.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.0330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6269   -0.8264    0.0000 O   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  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 15 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
M  CHG  1  18   1
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.7209   -4.3017    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -3.0386    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -2.0782   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -0.8986   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    0.0031    0.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4536   -0.0214    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.4309   -0.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4464    1.4755   -1.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    2.4250    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    3.6748   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    1.7970    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.5721    1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    2.3532   -0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    1.6926   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.5188   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    2.2549   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    1.7069    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    0.4140    0.5396 N   0  0  1  0  0  4  0  0  0  0  0  0
   -4.0145   -0.0147    1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.5182   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.1571   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -0.9567    0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6705   -1.3168   -0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -2.3051   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -3.5425   -1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    0.4359    0.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6879    0.7087    1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -5.0530   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -4.0177    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -4.7026    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -2.9170    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -1.2948   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.3363   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.2689    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -1.0309    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    0.7455    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.2732   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    2.2484   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    2.2518   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    2.4843    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    4.2118    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    0.7330   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    2.3710   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    3.1525   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.6993   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    2.3402    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -1.1419    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395    0.3377    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.3231    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480   -1.3092    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257   -0.0351   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -2.2131   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -0.5406   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -1.5678    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -0.0564    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 22 26  1  0
 26 27  1  1
 24  3  1  0
 26 15  1  0
 26 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  1
 27 55  1  0
M  CHG  1  18   1
M  END


  Mrv1652309052210182D          

 27 29  0  0  1  0            999 V2000
    5.3780    3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    0.6948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0069    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    0.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2709    0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430   -1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -0.1622    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.4058   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8255    1.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    2.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.0330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6269   -0.8264    0.0000 O   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  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 15 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
NP0210477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3(C)CC[C@@H](OC1=O)[C@@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20+/m1/s1

> <INCHI_KEY>
CRWHRMSWJOLABX-OIMJGDGPSA-N

> <FORMULA>
C19H28NO7

> <MOLECULAR_WEIGHT>
382.432

> <EXACT_MASS>
382.186028666

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40351928254009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-en-14-ium

> <JCHEM_LOGP>
-3.7550680094717452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.491650672916757

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.470491491795368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1807035485104143

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
108.33119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-en-14-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.039   6.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.167   5.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.823   3.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.951   2.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.608   1.297   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.080   1.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.736   0.249   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.572   1.542   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.155  -0.350   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.383   0.579   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.392  -1.252   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.520  -2.301   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.920  -1.705   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.792  -0.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.320  -1.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.396  -2.341   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.939  -1.843   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.963  -0.303   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0       4.491  -0.756   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.077   0.957   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.002   2.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.536   1.440   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.008   1.892   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.351   3.394   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.223   4.442   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.192  -0.062   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.770  -1.543   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   11                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
CONECT   26   22   15   18   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
Hydroxysenkirkine	MeSH

Chemical Formula

C₁₉H₂₈NO₇

Average Mass

382.4320 Da

Monoisotopic Mass

382.18603 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3(C)CC[C@@H](OC1=O)[C@@]23O

InChI Identifier

InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20+/m1/s1

InChI Key

CRWHRMSWJOLABX-OIMJGDGPSA-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
Packera anonyma	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Senecionan-skeleton
Alkaloid or derivatives
Pyrrolizine
Dicarboxylic acid or derivatives
N-alkylpyrrolidine
Pyrrolidine
Tetraalkylammonium salt
Pyrroline
Quaternary ammonium salt
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Alkanolamine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-3.8	ChemAxon
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Rotatable Bond Count	1	ChemAxon

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

32698095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76957522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium (NP0210477)

MOL for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)

3D MOL for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)

3D SDF for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)

3D-SDF for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)

PDB for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)

3D PDB for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)

SMILES for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)

INCHI for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)

Structure for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)

3D Structure for NP0210477 ((1r,4z,6r,7s,14r,17s)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-en-14-ium)