NP-MRD: Showing NP-Card for (-)-Veranisatin D (NP0081387)

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Record Information

Version

2.0

Created at

2022-04-29 02:21:26 UTC

Updated at

2022-04-29 02:21:26 UTC

NP-MRD ID

NP0081387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Veranisatin D

Description

(1'S,2'R,3R,4'R,5'R,7'S,8'R,11'R)-4',5',7',11'-tetrahydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]Dodecane]-4,10'-dione belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (-)-Veranisatin D is found in Illicium oligandrum. Based on a literature review very few articles have been published on (1'S,2'R,3R,4'R,5'R,7'S,8'R,11'R)-4',5',7',11'-tetrahydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]Dodecane]-4,10'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204212D          

 25 28  0  0  1  0            999 V2000
    1.9244    0.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0553    0.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -0.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -0.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9003   -1.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7752   -1.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2377   -0.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7913    0.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8174    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    1.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -0.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -1.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -1.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4521   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -1.9560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9926   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -2.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.7728    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  6  0  0  0
  8 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
 18 22  1  6  0  0  0
  7 23  1  6  0  0  0
  6 24  1  6  0  0  0
  1 24  1  6  0  0  0
  5 25  1  1  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.4040   -0.1230    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -1.2785    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -1.2977   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -0.3729    0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1558    0.9398    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.6227    1.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0649    0.4085    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    0.2724    0.5883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1112    1.3849    0.5801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3979    1.0102    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    1.5748   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.7207   -1.6807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9304    1.4684   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    0.5058   -0.7026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2725    1.7587   -0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4422   -1.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4098   -1.7345   -1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -1.3968   -2.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479   -0.0552   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    1.0372   -2.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -1.0158    0.7556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5255   -1.4712   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -2.1289    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -3.2481    1.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -1.9041    1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -0.3630    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    0.3244    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.6664    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -0.9721   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -2.3515   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.2363   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -0.5602    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    1.4185    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.0906    2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.3139    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.8382    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    0.2178    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    1.9285    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.2978   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    2.6338   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.1645   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    2.4297   -2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    2.4853   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -1.8096   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -2.6693   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -0.9060    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -2.0749   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 16  4  1  0
 16 19  1  0
 25  6  1  0
 14  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  1
  7 33  1  0
  7 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  6
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 21 46  1  1
 22 47  1  0
M  END


  Mrv1652304292204212D          

 25 28  0  0  1  0            999 V2000
    1.9244    0.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0553    0.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -0.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -0.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9003   -1.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7752   -1.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2377   -0.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7913    0.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8174    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    1.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -0.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -1.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -1.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4521   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -1.9560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9926   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -2.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.7728    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  6  0  0  0
  8 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
 18 22  1  6  0  0  0
  7 23  1  6  0  0  0
  6 24  1  6  0  0  0
  1 24  1  6  0  0  0
  5 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@]1(O)[C@H]2C[C@]3([C@H](C)C[C@@H](O)[C@]3(O)[C@]11COC1=O)[C@@H](O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O9/c1-7-3-8(17)16(22)13(7)4-9(25-11(19)10(13)18)15(21,6-23-2)14(16)5-24-12(14)20/h7-10,17-18,21-22H,3-6H2,1-2H3/t7-,8-,9-,10+,13+,14+,15+,16-/m1/s1

> <INCHI_KEY>
VWYNCUIYGRLXNS-QYCCGHLNSA-N

> <FORMULA>
C16H22O9

> <MOLECULAR_WEIGHT>
358.343

> <EXACT_MASS>
358.126382288

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51007806088482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2'R,3R,4'R,5'R,7'S,8'R,11'R)-4',5',7',11'-tetrahydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0^{1,5}]dodecane]-4,10'-dione

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-2.4617598720000005

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.391466769568904

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.844166302596122

> <JCHEM_PKA_STRONGEST_BASIC>
-3.269877498706637

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
78.2072

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2'R,3R,4'R,5'R,7'S,8'R,11'R)-4',5',7',11'-tetrahydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0^{1,5}]dodecane]-4,10'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       3.592   0.706   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.970   0.705   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.075  -0.622   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.465  -0.583   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.902  -1.991   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.547  -2.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.180  -2.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.044  -0.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.210   0.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.259   2.225   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.951   3.037   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.593   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.506   1.518   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.127   0.426   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.222  -0.657   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.138  -1.752   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.147  -3.292   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.758  -3.464   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.577  -4.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.260  -3.651   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.853  -4.277   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.253  -3.833   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.714  -2.171   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.552  -0.687   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.105  -3.309   0.000  0.00  0.00           O+0
CONECT    1    2    9   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7   20   24                                             
CONECT    7    6    8   18   23                                             
CONECT    8    7    9   14   16                                             
CONECT    9    8    1   10   13                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   17                                                  
CONECT   17   16                                                            
CONECT   18    7   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19    6   21                                                  
CONECT   21   20                                                            
CONECT   22   18                                                            
CONECT   23    7                                                            
CONECT   24    6    1                                                       
CONECT   25    5                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₉

Average Mass

358.3430 Da

Monoisotopic Mass

358.12638 Da

IUPAC Name

(1'S,2'R,3R,4'R,5'R,7'S,8'R,11'R)-4',5',7',11'-tetrahydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0^{1,5}]dodecane]-4,10'-dione

Traditional Name

(1'S,2'R,3R,4'R,5'R,7'S,8'R,11'R)-4',5',7',11'-tetrahydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0^{1,5}]dodecane]-4,10'-dione

CAS Registry Number

Not Available

SMILES

COC[C@]1(O)[C@H]2C[C@]3([C@H](C)C[C@@H](O)[C@]3(O)[C@]11COC1=O)[C@@H](O)C(=O)O2

InChI Identifier

InChI=1S/C16H22O9/c1-7-3-8(17)16(22)13(7)4-9(25-11(19)10(13)18)15(21,6-23-2)14(16)5-24-12(14)20/h7-10,17-18,21-22H,3-6H2,1-2H3/t7-,8-,9-,10+,13+,14+,15+,16-/m1/s1

InChI Key

VWYNCUIYGRLXNS-QYCCGHLNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Illicium oligandrum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Prezizaane sesquiterpenoid
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Beta_propiolactone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Oxetane
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	-1.1	ALOGPS
logP	-2.5	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.21 m³·mol⁻¹	ChemAxon
Polarizability	33.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25243172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Veranisatin D (NP0081387)

MOL for NP0081387 ((-)-Veranisatin D)

3D MOL for NP0081387 ((-)-Veranisatin D)

3D SDF for NP0081387 ((-)-Veranisatin D)

3D-SDF for NP0081387 ((-)-Veranisatin D)

PDB for NP0081387 ((-)-Veranisatin D)

3D PDB for NP0081387 ((-)-Veranisatin D)

SMILES for NP0081387 ((-)-Veranisatin D)

INCHI for NP0081387 ((-)-Veranisatin D)

Structure for NP0081387 ((-)-Veranisatin D)

3D Structure for NP0081387 ((-)-Veranisatin D)