NP-MRD: Showing NP-Card for (+)-Pervilleine G (NP0078052)

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Record Information

Version

2.0

Created at

2022-04-28 23:11:20 UTC

Updated at

2022-04-28 23:11:20 UTC

NP-MRD ID

NP0078052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Pervilleine G

Description

Pervilleine G belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (+)-Pervilleine G is found in Erythroxylum pervillei. Based on a literature review very few articles have been published on Pervilleine G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201112D          

 27 29  0  0  1  0            999 V2000
    0.1593    0.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -4.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -5.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -4.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -5.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.8521    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  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
  1  7  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 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
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  6  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.0075    2.7438   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.4906   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    0.7117   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    1.1111   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    0.3214   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    0.8121   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    0.1184    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.6963   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    1.8264   -0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    0.0269    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.6386    0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7689    0.8326    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    0.9580    1.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8202   -0.3738    2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -1.2627    0.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5238   -2.1955    0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -0.3002   -0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9522   -0.2346   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    0.9594    0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    2.0940   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.8941    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -1.3342    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -2.5623    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -3.3522    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   -0.5092   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -0.9257   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023   -1.6647   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158    3.3938   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    2.5294   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8851    3.2541   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    2.0835   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.8061   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -0.8573    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.6181   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    0.0598    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.8065    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    1.7598    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956   -0.2473    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -0.6999    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -1.7728    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077   -2.1139   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861   -0.6445   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    0.0978   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -1.2906   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    1.8747   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9123    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922    2.5737   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.5455    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -3.6185    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577   -4.3012    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -2.8135    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7008   -1.6094   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710   -1.2488   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326   -2.7389   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 18 11  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  6
 12 35  1  0
 12 36  1  0
 13 37  1  1
 14 38  1  0
 14 39  1  0
 15 40  1  1
 16 41  1  0
 17 42  1  6
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
M  END


  Mrv1652304292201112D          

 27 29  0  0  1  0            999 V2000
    0.1593    0.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -4.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -5.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -4.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -5.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.8521    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  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
  1  7  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 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
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0078052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2C[C@H]3C[C@H](O)[C@@H](C2)N3C)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO6/c1-21-13-9-14(11-15(21)16(22)10-13)27-19(23)6-5-12-7-17(24-2)20(26-4)18(8-12)25-3/h5-8,13-16,22H,9-11H2,1-4H3/b6-5+/t13-,14-,15+,16-/m0/s1

> <INCHI_KEY>
JAIZIKCSQYKDND-YAELTDKSSA-N

> <FORMULA>
C20H27NO6

> <MOLECULAR_WEIGHT>
377.437

> <EXACT_MASS>
377.183837593

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.52897595057125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.4467399729999997

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.541266671977851

> <JCHEM_PKA_STRONGEST_BASIC>
8.876221774712889

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000001

> <JCHEM_REFRACTIVITY>
100.86899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <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       0.297   0.922   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.297  -0.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.501  -1.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.003  -1.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.671   0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.003   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.501   1.883   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.934   0.152   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.399   0.628   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.211   0.152   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.981  -1.181   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.521  -1.181   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.211  -2.515   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.981  -3.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.211  -5.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.981  -6.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.211  -7.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.671  -7.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.901  -6.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.671  -5.182   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.361  -6.516   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.591  -5.182   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.901  -9.183   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.671 -10.517   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.981  -9.183   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.211 -10.517   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.090   1.591   0.000  0.00  0.00           O+0
CONECT    1    2    7   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23                                                            
CONECT   25   17   26                                                       
CONECT   26   25                                                            
CONECT   27    1                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇NO₆

Average Mass

377.4370 Da

Monoisotopic Mass

377.18384 Da

IUPAC Name

(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Traditional Name

(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2C[C@H]3C[C@H](O)[C@@H](C2)N3C)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C20H27NO6/c1-21-13-9-14(11-15(21)16(22)10-13)27-19(23)6-5-12-7-17(24-2)20(26-4)18(8-12)25-3/h5-8,13-16,22H,9-11H2,1-4H3/b6-5+/t13-,14-,15+,16-/m0/s1

InChI Key

JAIZIKCSQYKDND-YAELTDKSSA-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
Erythroxylum pervillei	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Tropane alkaloid
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Piperidine
Benzenoid
N-alkylpyrrolidine
Cyclic alcohol
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Alcohol
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	1.9	ALOGPS
logP	1.45	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	14.54	ChemAxon
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.87 m³·mol⁻¹	ChemAxon
Polarizability	40.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00041748

Chemspider ID

9669389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11494583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Pervilleine G (NP0078052)

MOL for NP0078052 ((+)-Pervilleine G)

3D MOL for NP0078052 ((+)-Pervilleine G)

3D SDF for NP0078052 ((+)-Pervilleine G)

3D-SDF for NP0078052 ((+)-Pervilleine G)

PDB for NP0078052 ((+)-Pervilleine G)

3D PDB for NP0078052 ((+)-Pervilleine G)

SMILES for NP0078052 ((+)-Pervilleine G)

INCHI for NP0078052 ((+)-Pervilleine G)

Structure for NP0078052 ((+)-Pervilleine G)

3D Structure for NP0078052 ((+)-Pervilleine G)