NP-MRD: Showing NP-Card for pulchellamine A (NP0033601)

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Record Information

Version

2.0

Created at

2021-06-20 17:34:37 UTC

Updated at

2021-06-30 00:03:28 UTC

NP-MRD ID

NP0033601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pulchellamine A

Provided By

JEOL Database JEOL Logo

Description

Pulchellamine A belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. pulchellamine A is found in Saussurea pulchella. pulchellamine A was first documented in 2008 (Yang, M. C., et al.). Based on a literature review very few articles have been published on pulchellamine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119343D          

 54 56  0  0  0  0            999 V2000
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    1.1688   -0.7208   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202119343D          

 54 56  0  0  0  0            999 V2000
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    1.3783   -1.6359   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -4.0627   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -2.9300   -3.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -3.1643   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -4.4883   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -6.1818   -3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -3.8950   -6.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.8202    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    0.2688    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    0.2706    4.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.9207    5.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    3.8448    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    3.7379    3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    3.9530    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    4.3204    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    2.0672    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  7  1  0  0  0  0
  6  7  1  0  0  0  0
 28 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 25  1  0  0  0  0
 18 19  2  0  0  0  0
 25 23  1  0  0  0  0
 28 54  1  1  0  0  0
 23 22  1  0  0  0  0
 22 47  1  1  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
 23 24  2  3  0  0  0
 25 26  1  0  0  0  0
 22 28  1  0  0  0  0
  8  9  1  0  0  0  0
  2  1  2  3  0  0  0
  9 10  1  0  0  0  0
  6 21  1  0  0  0  0
 10 15  1  0  0  0  0
 15 17  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 28  2  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 22 21  1  0  0  0  0
 12 14  2  0  0  0  0
 21 20  1  0  0  0  0
 15 16  2  0  0  0  0
 20 18  1  0  0  0  0
 10 40  1  1  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  6  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 25 50  1  1  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  6 35  1  1  0  0  0
 21 46  1  6  0  0  0
  7 36  1  6  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  5 34  1  0  0  0  0
 26 51  1  0  0  0  0
  9 39  1  0  0  0  0
 17 45  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C([H])([H])[C@]1([H])C(=O)O[C@]2([H])[C@@]3([H])C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]3([H])C(=C([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]12[H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O7/c1-7-3-13(23)16-10(6-21-11(18(25)26)5-14(20)24)19(27)28-17(16)15-8(2)12(22)4-9(7)15/h9-13,15-17,21-23H,1-6H2,(H2,20,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,16+,17+/m0/s1

> <INCHI_KEY>
YEGRITYHHMCDPK-DNTBNWOGSA-N

> <FORMULA>
C19H26N2O7

> <MOLECULAR_WEIGHT>
394.424

> <EXACT_MASS>
394.174001185

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12661973648478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-3-yl]methyl}amino)-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-4.470481133092534

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.360059759128049

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3738422685608862

> <JCHEM_PKA_STRONGEST_BASIC>
9.08340677201262

> <JCHEM_POLAR_SURFACE_AREA>
159.17999999999998

> <JCHEM_REFRACTIVITY>
95.8971

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pulchellamine A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.6992    1.7059   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    1.9915   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    2.1581   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    0.9104   -1.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3020    0.0661   -2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.0909   -0.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1688   -0.7208   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9530   -2.0873   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -1.9377   -2.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -3.2660   -3.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3493   -3.4926   -2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -4.9610   -2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -5.2150   -3.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -5.8757   -2.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -3.2234   -4.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -2.5786   -5.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -3.9945   -5.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.8919    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -1.7259    1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.0500    1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    0.9097    1.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9321    1.2151    1.9448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5103    1.9506    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.3516    4.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    3.4301    3.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5295    4.0899    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    3.5837    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    2.1877    1.3933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4655    1.5929    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    1.5653   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    2.9884   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    2.4655   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    1.2422   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.6783   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.6170    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.1320   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -2.6744   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.6455   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -1.6359   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -4.0627   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -2.9300   -3.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -3.1643   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -4.4883   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -6.1818   -3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -3.8950   -6.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.8202    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    0.2688    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    0.2706    4.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.9207    5.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    3.8448    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    3.7379    3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    3.9530    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    4.3204    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    2.0672    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  7  1  0
  6  7  1  0
 28 27  1  0
  7  8  1  0
 27 25  1  0
 18 19  2  0
 25 23  1  0
 28 54  1  1
 23 22  1  0
 22 47  1  1
  4  6  1  0
  4  5  1  0
 23 24  2  3
 25 26  1  0
 22 28  1  0
  8  9  1  0
  2  1  2  3
  9 10  1  0
  6 21  1  0
 10 15  1  0
 15 17  1  0
  2  3  1  0
 10 11  1  0
 28  2  1  0
 11 12  1  0
  3  4  1  0
 12 13  1  0
 22 21  1  0
 12 14  2  0
 21 20  1  0
 15 16  2  0
 20 18  1  0
 10 40  1  1
  3 31  1  0
  3 32  1  0
  4 33  1  6
 27 52  1  0
 27 53  1  0
 25 50  1  1
 24 48  1  0
 24 49  1  0
  1 29  1  0
  1 30  1  0
  6 35  1  1
 21 46  1  6
  7 36  1  6
  8 37  1  0
  8 38  1  0
  5 34  1  0
 26 51  1  0
  9 39  1  0
 17 45  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.699   1.706  -0.352  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.422   1.992  -0.045  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.394   2.158  -1.142  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.550   0.910  -1.433  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.302   0.066  -2.312  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.111   0.091  -0.212  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.169  -0.721  -0.469  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.953  -2.087  -1.123  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.547  -1.938  -2.532  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.148  -3.266  -3.113  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.349  -3.493  -2.885  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.701  -4.961  -2.964  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.035  -5.215  -3.097  0.00  0.00           N+0
HETATM   14  O   UNK     0      -0.892  -5.876  -2.871  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.484  -3.223  -4.615  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.402  -2.579  -5.106  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.290  -3.994  -5.397  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.704  -0.892   0.922  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.519  -1.726   1.280  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.173   0.050   1.744  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.267   0.910   1.021  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.932   1.215   1.945  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.510   1.951   3.208  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.135   1.352   4.348  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.723   3.430   3.051  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.530   4.090   2.989  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.434   3.584   1.709  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.992   2.188   1.393  0.00  0.00           C+0
HETATM   29  H   UNK     0      -4.465   1.593   0.409  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.012   1.565  -1.383  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.724   2.988  -0.900  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.900   2.466  -2.068  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.327   1.242  -2.003  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.709  -0.678  -2.559  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.909  -0.617   0.055  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.910  -0.132  -1.024  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.879  -2.674  -1.079  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.197  -2.646  -0.557  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.378  -1.636  -3.063  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.771  -4.063  -2.688  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.953  -2.930  -3.608  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.651  -3.164  -1.883  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.733  -4.488  -3.172  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.330  -6.182  -3.144  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.095  -3.895  -6.293  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.821   1.820   0.761  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.415   0.269   2.227  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.043   0.271   4.411  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.097   1.921   5.243  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.320   3.845   3.870  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.073   3.738   3.715  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.739   3.953   0.948  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.243   4.320   1.777  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.886   2.067   2.029  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    1    3   28                                                  
CONECT    3    2    4   31   32                                             
CONECT    4    6    5    3   33                                             
CONECT    5    4   34                                                       
CONECT    6    7    4   21   35                                             
CONECT    7   18    6    8   36                                             
CONECT    8    7    9   37   38                                             
CONECT    9    8   10   39                                                  
CONECT   10    9   15   11   40                                             
CONECT   11   10   12   41   42                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   43   44                                                  
CONECT   14   12                                                            
CONECT   15   10   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   45                                                       
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   21   18                                                       
CONECT   21    6   22   20   46                                             
CONECT   22   23   47   28   21                                             
CONECT   23   25   22   24                                                  
CONECT   24   23   48   49                                                  
CONECT   25   27   23   26   50                                             
CONECT   26   25   51                                                       
CONECT   27   28   25   52   53                                             
CONECT   28   27   54   22    2                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   17                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
   -3.6992    1.7059   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    1.9915   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    2.1581   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    0.9104   -1.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3020    0.0661   -2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.0909   -0.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1688   -0.7208   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9530   -2.0873   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -1.9377   -2.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -3.2660   -3.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3493   -3.4926   -2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -4.9610   -2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4835   -3.2234   -4.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -2.5786   -5.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -3.9945   -5.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.8919    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -1.7259    1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.0500    1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    0.9097    1.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9321    1.2151    1.9448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5103    1.9506    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.3516    4.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    3.4301    3.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5295    4.0899    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    3.5837    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    2.1877    1.3933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4655    1.5929    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    1.5653   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    2.9884   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    2.4655   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    1.2422   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.6783   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.6170    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.1320   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -2.6744   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.6455   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -1.6359   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -4.0627   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -2.9300   -3.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -3.1643   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -4.4883   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -6.1818   -3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -3.8950   -6.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.8202    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    0.2688    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    0.2706    4.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.9207    5.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    3.8448    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    3.7379    3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    3.9530    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    4.3204    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    2.0672    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  7  1  0
  6  7  1  0
 28 27  1  0
  7  8  1  0
 27 25  1  0
 18 19  2  0
 25 23  1  0
 28 54  1  1
 23 22  1  0
 22 47  1  1
  4  6  1  0
  4  5  1  0
 23 24  2  3
 25 26  1  0
 22 28  1  0
  8  9  1  0
  2  1  2  3
  9 10  1  0
  6 21  1  0
 10 15  1  0
 15 17  1  0
  2  3  1  0
 10 11  1  0
 28  2  1  0
 11 12  1  0
  3  4  1  0
 12 13  1  0
 22 21  1  0
 12 14  2  0
 21 20  1  0
 15 16  2  0
 20 18  1  0
 10 40  1  1
  3 31  1  0
  3 32  1  0
  4 33  1  6
 27 52  1  0
 27 53  1  0
 25 50  1  1
 24 48  1  0
 24 49  1  0
  1 29  1  0
  1 30  1  0
  6 35  1  1
 21 46  1  6
  7 36  1  6
  8 37  1  0
  8 38  1  0
  5 34  1  0
 26 51  1  0
  9 39  1  0
 17 45  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆N₂O₇

Average Mass

394.4240 Da

Monoisotopic Mass

394.17400 Da

IUPAC Name

(2S)-2-({[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-3-yl]methyl}amino)-3-carbamoylpropanoic acid

Traditional Name

pulchellamine A

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(N([H])C([H])([H])[C@]1([H])C(=O)O[C@]2([H])[C@@]3([H])C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]3([H])C(=C([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]12[H])C([H])([H])C(=O)N([H])[H]

InChI Identifier

InChI=1S/C19H26N2O7/c1-7-3-13(23)16-10(6-21-11(18(25)26)5-14(20)24)19(27)28-17(16)15-8(2)12(22)4-9(7)15/h9-13,15-17,21-23H,1-6H2,(H2,20,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,16+,17+/m0/s1

InChI Key

YEGRITYHHMCDPK-DNTBNWOGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Saussurea pulchella	JEOL database	Yang, M. C., et al, J. Nat. Prod. 71, 678 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Guaiane sesquiterpenoid
Sesquiterpenoid
Asparagine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Gamma butyrolactone
Fatty acyl
Cyclic alcohol
Tetrahydrofuran
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Amino acid
Secondary alcohol
Lactone
Primary carboxylic acid amide
Secondary amine
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Amine
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	-1.3	ALOGPS
logP	-4.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.37	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.9 m³·mol⁻¹	ChemAxon
Polarizability	40.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

Chemspider ID

23340803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24862587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, M. C., et al. (2008). Yang, M. C., et al, J. Nat. Prod. 71, 678 (2008) . J. Nat. Prod..

Showing NP-Card for pulchellamine A (NP0033601)

MOL for NP0033601 (pulchellamine A)

3D MOL for NP0033601 (pulchellamine A)

3D SDF for NP0033601 (pulchellamine A)

3D-SDF for NP0033601 (pulchellamine A)

PDB for NP0033601 (pulchellamine A)

3D PDB for NP0033601 (pulchellamine A)

SMILES for NP0033601 (pulchellamine A)

INCHI for NP0033601 (pulchellamine A)

Structure for NP0033601 (pulchellamine A)

3D Structure for NP0033601 (pulchellamine A)