NP-MRD: Showing NP-Card for trans-erioaustrasine (NP0031431)

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Record Information

Version

2.0

Created at

2021-06-19 22:31:05 UTC

Updated at

2021-06-29 23:59:59 UTC

NP-MRD ID

NP0031431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-erioaustrasine

Provided By

JEOL Database JEOL Logo

Description

Trans-Erioaustralasine belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. trans-erioaustrasine is found in Eriostemon australasius, Eriostemon australasius subsp.banskii and Halfordia kendack. trans-erioaustrasine was first documented in 2001 (PMID: 11551559). Based on a literature review very few articles have been published on trans-Erioaustralasine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100313D          

 53 57  0  0  0  0            999 V2000
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   -2.9447   -0.2428   -0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100313D          

 53 57  0  0  0  0            999 V2000
   -6.8167   -2.2816   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950   -1.8785   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5772    3.2652   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    1.1161    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    2.6901    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    1.3057    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.1819   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -1.0005   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.1951   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -1.9341   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -2.7365   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -4.8030   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -4.7194   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -3.7864   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -2.7249   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.0622    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 11 10  1  0  0  0  0
 16  6  1  0  0  0  0
  6  7  1  0  0  0  0
 21 22  1  0  0  0  0
 28 27  1  0  0  0  0
 27 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10  9  2  0  0  0  0
 18 19  1  6  0  0  0
 13 12  2  0  0  0  0
 28 53  1  1  0  0  0
 27 26  1  0  0  0  0
 12 11  1  0  0  0  0
 24 26  1  0  0  0  0
 11 16  2  0  0  0  0
 24 25  1  6  0  0  0
 15 14  2  0  0  0  0
  6  5  1  0  0  0  0
 10 17  1  0  0  0  0
  5  4  1  0  0  0  0
  9 28  1  0  0  0  0
  4  2  1  0  0  0  0
 21 18  1  0  0  0  0
  2  1  1  0  0  0  0
 18 17  1  0  0  0  0
 21 44  1  6  0  0  0
 21 28  1  0  0  0  0
 18 20  1  0  0  0  0
 16 15  1  0  0  0  0
  2  3  2  0  0  0  0
 15 37  1  0  0  0  0
 14 36  1  0  0  0  0
 13 35  1  0  0  0  0
 12 34  1  0  0  0  0
 27 52  1  6  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])C1=C(C(=O)N2C([H])([H])OC(=O)C([H])([H])[H])[C@@]2([H])[C@]3([H])O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(O1)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO5/c1-12(24)26-11-23-15-8-6-5-7-13(15)18-17(20(23)25)16-14(21(2,3)27-18)9-10-22(4)19(16)28-22/h5-8,14,16,19H,9-11H2,1-4H3/t14-,16-,19-,22+/m0/s1

> <INCHI_KEY>
HUTWRNCECFUQMQ-WAXYGOQGSA-N

> <FORMULA>
C22H25NO5

> <MOLECULAR_WEIGHT>
383.444

> <EXACT_MASS>
383.173272909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.59371917934851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,3S,5R,8S)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.0^{2,8}.0^{3,5}.0^{12,17}]nonadeca-1(11),12(17),13,15-tetraen-18-yl]methyl acetate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.8813663923333337

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.58595292479657

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39095420242552936

> <JCHEM_POLAR_SURFACE_AREA>
68.37

> <JCHEM_REFRACTIVITY>
102.07750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,5R,8S)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.0^{2,8}.0^{3,5}.0^{12,17}]nonadeca-1(11),12(17),13,15-tetraen-18-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -6.8167   -2.2816   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950   -1.8785   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402   -2.0138    0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930   -1.3326   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -0.9660    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.2428   -0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.9168    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -2.0599    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -0.2106   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    1.0853   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.7841   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    3.1206   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    3.7781   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    3.1055   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.7789   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.1043   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.8668   -1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    1.3477   -0.8774 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7508    2.1955   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.6201    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.1398   -1.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2362   -0.8220   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -2.1523   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -2.9708   -1.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8910   -4.1346   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -3.2751   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -2.3622   -1.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7946   -0.9639   -0.5220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7690   -2.7490   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -1.3989   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -3.0073   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.8776    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -0.3320    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    3.6629   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    4.8103   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    3.6105   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    1.2976   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    2.0211   -2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.9911   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    3.2652   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    1.1161    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    2.6901    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    1.3057    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.1819   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -1.0005   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.1951   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -1.9341   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -2.7365   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -4.8030   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -4.7194   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -3.7864   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -2.7249   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.0622    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 11 10  1  0
 16  6  1  0
  6  7  1  0
 21 22  1  0
 28 27  1  0
 27 24  1  0
 24 23  1  0
 23 22  1  0
  7  9  1  0
  7  8  2  0
 10  9  2  0
 18 19  1  6
 13 12  2  0
 28 53  1  1
 27 26  1  0
 12 11  1  0
 24 26  1  0
 11 16  2  0
 24 25  1  6
 15 14  2  0
  6  5  1  0
 10 17  1  0
  5  4  1  0
  9 28  1  0
  4  2  1  0
 21 18  1  0
  2  1  1  0
 18 17  1  0
 21 44  1  6
 21 28  1  0
 18 20  1  0
 16 15  1  0
  2  3  2  0
 15 37  1  0
 14 36  1  0
 13 35  1  0
 12 34  1  0
 27 52  1  6
 23 47  1  0
 23 48  1  0
 22 45  1  0
 22 46  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
  5 32  1  0
  5 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 20 41  1  0
 20 42  1  0
 20 43  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      -6.817  -2.282  -1.648  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.095  -1.879  -0.399  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.540  -2.014   0.731  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.893  -1.333  -0.712  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.124  -0.966   0.435  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.945  -0.243  -0.021  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.733  -0.917   0.013  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.623  -2.060   0.455  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.518  -0.211  -0.496  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.597   1.085  -0.838  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.890   1.784  -0.869  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.981   3.121  -1.300  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.208   3.778  -1.347  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.362   3.106  -0.967  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.285   1.779  -0.536  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.053   1.104  -0.477  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.490   1.867  -1.167  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.806   1.348  -0.877  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.751   2.196  -1.747  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.138   1.620   0.598  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.869  -0.140  -1.284  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.236  -0.822  -1.104  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.283  -2.152  -1.862  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.029  -2.971  -1.738  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.891  -4.135  -2.668  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.643  -3.275  -0.397  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.783  -2.362  -1.113  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.795  -0.964  -0.522  0.00  0.00           C+0
HETATM   29  H   UNK     0      -7.769  -2.749  -1.382  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.019  -1.399  -2.260  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.218  -3.007  -2.205  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.845  -1.878   0.975  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.693  -0.332   1.126  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.089   3.663  -1.609  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.261   4.810  -1.683  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.324   3.611  -1.005  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.217   1.298  -0.255  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.562   2.021  -2.812  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.805   1.991  -1.541  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.577   3.265  -1.577  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.445   1.116   1.278  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.047   2.690   0.820  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.156   1.306   0.849  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.615  -0.182  -2.356  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.430  -1.000  -0.039  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.054  -0.195  -1.471  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.447  -1.934  -2.925  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.147  -2.736  -1.523  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.753  -4.803  -2.577  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.989  -4.719  -2.460  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.834  -3.786  -3.705  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.183  -2.725  -1.436  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.102  -1.062   0.529  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   32   33                                             
CONECT    6   16    7    5                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   28                                                  
CONECT   10   11    9   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   13   11   34                                                  
CONECT   13   14   12   35                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16   37                                                  
CONECT   16    6   11   15                                                  
CONECT   17   10   18                                                       
CONECT   18   19   21   17   20                                             
CONECT   19   18   38   39   40                                             
CONECT   20   18   41   42   43                                             
CONECT   21   22   18   44   28                                             
CONECT   22   21   23   45   46                                             
CONECT   23   24   22   47   48                                             
CONECT   24   27   23   26   25                                             
CONECT   25   24   49   50   51                                             
CONECT   26   27   24                                                       
CONECT   27   28   24   26   52                                             
CONECT   28   27   53    9   21                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

RDKit          3D

53 57  0  0  0  0  0  0  0  0999 V2000
   -6.8167   -2.2816   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950   -1.8785   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402   -2.0138    0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930   -1.3326   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -0.9660    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.2428   -0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.9168    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -2.0599    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -0.2106   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    1.0853   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.7841   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    3.1206   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    3.7781   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    3.1055   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.7789   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.1043   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.8668   -1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    1.3477   -0.8774 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7508    2.1955   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.6201    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.1398   -1.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2362   -0.8220   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -2.1523   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -2.9708   -1.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8910   -4.1346   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -3.2751   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -2.3622   -1.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7946   -0.9639   -0.5220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7690   -2.7490   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -1.3989   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -3.0073   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.8776    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -0.3320    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    3.6629   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    4.8103   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    3.6105   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    1.2976   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    2.0211   -2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.9911   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    3.2652   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    1.1161    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    2.6901    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    1.3057    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.1819   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -1.0005   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.1951   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -1.9341   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -2.7365   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -4.8030   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -4.7194   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -3.7864   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -2.7249   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.0622    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 11 10  1  0
 16  6  1  0
  6  7  1  0
 21 22  1  0
 28 27  1  0
 27 24  1  0
 24 23  1  0
 23 22  1  0
  7  9  1  0
  7  8  2  0
 10  9  2  0
 18 19  1  6
 13 12  2  0
 28 53  1  1
 27 26  1  0
 12 11  1  0
 24 26  1  0
 11 16  2  0
 24 25  1  6
 15 14  2  0
  6  5  1  0
 10 17  1  0
  5  4  1  0
  9 28  1  0
  4  2  1  0
 21 18  1  0
  2  1  1  0
 18 17  1  0
 21 44  1  6
 21 28  1  0
 18 20  1  0
 16 15  1  0
  2  3  2  0
 15 37  1  0
 14 36  1  0
 13 35  1  0
 12 34  1  0
 27 52  1  6
 23 47  1  0
 23 48  1  0
 22 45  1  0
 22 46  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
  5 32  1  0
  5 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₅NO₅

Average Mass

383.4440 Da

Monoisotopic Mass

383.17327 Da

IUPAC Name

[(2S,3S,5R,8S)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.0^{2,8}.0^{3,5}.0^{12,17}]nonadeca-1(11),12(17),13,15-tetraen-18-yl]methyl acetate

Traditional Name

[(2S,3S,5R,8S)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.0^{2,8}.0^{3,5}.0^{12,17}]nonadeca-1(11),12(17),13,15-tetraen-18-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(C([H])=C1[H])C1=C(C(=O)N2C([H])([H])OC(=O)C([H])([H])[H])[C@@]2([H])[C@]3([H])O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(O1)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H25NO5/c1-12(24)26-11-23-15-8-6-5-7-13(15)18-17(20(23)25)16-14(21(2,3)27-18)9-10-22(4)19(16)28-22/h5-8,14,16,19H,9-11H2,1-4H3/t14-,16-,19-,22+/m0/s1

InChI Key

HUTWRNCECFUQMQ-WAXYGOQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Eriostemon australasius	LOTUS Database	35616633
Eriostemon australasius subsp.banskii	Plant	KNApSAcK
Halfordia kendack	JEOL database	Sultana, N., et al, Phytochemistry 58, 329 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Dihydroquinolone
Dihydroquinoline
Pyranopyridine
Alkyl aryl ether
Oxepane
Pyridinone
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous ester
Carboxylic acid ester
Lactam
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	3.05	ALOGPS
logP	1.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.59	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.08 m³·mol⁻¹	ChemAxon
Polarizability	41.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

552591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sultana N, Waterman PG: 3-Monoterpenyl-2,4-dioxygenated quinoline alkaloids from the aerial parts of Halfordia kendack. Phytochemistry. 2001 Sep;58(2):329-32. doi: 10.1016/s0031-9422(01)00196-0. [PubMed:11551559 ]
Sultana, N., et al. (2001). Sultana, N., et al, Phytochemistry 58, 329 (2001) . Phytochem..

Showing NP-Card for trans-erioaustrasine (NP0031431)

MOL for NP0031431 (trans-erioaustrasine )

3D MOL for NP0031431 (trans-erioaustrasine )

3D SDF for NP0031431 (trans-erioaustrasine )

3D-SDF for NP0031431 (trans-erioaustrasine )

PDB for NP0031431 (trans-erioaustrasine )

3D PDB for NP0031431 (trans-erioaustrasine )

SMILES for NP0031431 (trans-erioaustrasine )

INCHI for NP0031431 (trans-erioaustrasine )

Structure for NP0031431 (trans-erioaustrasine )

3D Structure for NP0031431 (trans-erioaustrasine )