NP-MRD: Showing NP-Card for abiesanordine A (NP0037349)

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Record Information

Version

2.0

Created at

2021-06-20 20:17:37 UTC

Updated at

2021-06-30 00:09:30 UTC

NP-MRD ID

NP0037349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

abiesanordine A

Provided By

JEOL Database JEOL Logo

Description

Abiesanordine A belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. abiesanordine A is found in Abies georgei. abiesanordine A was first documented in 2008 (Yang, X.W., et al.). Based on a literature review very few articles have been published on Abiesanordine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122173D          

 54 56  0  0  0  0            999 V2000
    0.2091    1.1665    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.7290    2.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4413    2.7729    2.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7204    2.1620    2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.0370    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    2.4582   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.3060    0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9093    1.1818   -0.7340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1051    0.1774   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -0.4861   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550    0.0466   -2.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    2.4731    3.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6256    3.0729    1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2823    2.3621    0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9610    0.8554    0.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2448    0.1101    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445    0.6251    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -0.5170    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.8338    2.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.5514    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 32  1  0  0  0  0
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  1 29  1  0  0  0  0
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M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202122173D          

 54 56  0  0  0  0            999 V2000
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    0.6327    1.7290    2.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3443    4.1293    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    2.5187   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    2.8725    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    0.3719    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.3513    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.9783    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.7452    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -3.0660   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.1095   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.3049   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    1.5428   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.0433   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    0.8937   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
  8  7  1  0  0  0  0
 28 15  1  0  0  0  0
  9 10  2  0  0  0  0
 15 16  1  1  0  0  0
 28 22  1  0  0  0  0
 14 15  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 28 27  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 24 23  1  0  0  0  0
 12  2  1  0  0  0  0
  2 17  1  0  0  0  0
 15 17  1  0  0  0  0
 24 25  2  0  0  0  0
  5  4  1  0  0  0  0
 20 21  2  0  0  0  0
 11  9  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  6  0  0  0
 17 18  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
 11 38  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 28 54  1  6  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 23 49  1  0  0  0  0
 19 48  1  0  0  0  0
  3 32  1  0  0  0  0
  3 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
M  END
> <DATABASE_ID>
NP0037349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[C@]1(C2=C(O[H])C(=O)C3=C([H])C(=O)C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-20(11-28-16(25)7-6-15(23)24)8-3-9-21(2)14-5-4-12(22)10-13(14)17(26)18(27)19(20)21/h10,14,27H,3-9,11H2,1-2H3,(H,23,24)/t14-,20-,21+/m0/s1

> <INCHI_KEY>
LVRYWHFMUKXMTQ-SZFUDVHCSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17036568209545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,4aR,4bR)-10-hydroxy-1,4a-dimethyl-7,9-dioxo-1,2,3,4,4a,4b,5,6,7,9-decahydrophenanthren-1-yl]methoxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.0818141290000005

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.32321447092966

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9851247757066277

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6867974814759448

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
100.87369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R,4aR,4bR)-10-hydroxy-1,4a-dimethyl-7,9-dioxo-2,3,4,4b,5,6-hexahydrophenanthren-1-yl]methoxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.2091    1.1665    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.7290    2.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4413    2.7729    2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    2.1620    2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.0370    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    2.4582   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.3060    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    1.1818   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    0.1774   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -0.4861   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550    0.0466   -2.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    2.4731    3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.0729    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    2.3621    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    0.8554    0.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2448    0.1101    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445    0.6251    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -0.5170    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.8338    2.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.5514    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -2.6839    0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -1.1250   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -2.0391   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.6429   -2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -2.4857   -3.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -0.1837   -3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.4817   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.3126   -0.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3077    1.9314    4.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.3193    4.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    0.8499    4.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    3.4940    3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    3.3723    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    0.3186    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    1.8819    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    2.1469   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488    0.8358   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -0.6315   -3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    1.7859    3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.2785    3.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.0699    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    4.1293    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    2.5187   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    2.8725    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    0.3719    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.3513    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.9783    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.7452    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -3.0660   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.1095   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.3049   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    1.5428   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.0433   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    0.8937   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
 20 22  1  0
  8  7  1  0
 28 15  1  0
  9 10  2  0
 15 16  1  1
 28 22  1  0
 14 15  1  0
  7  5  1  0
  9  8  1  0
 28 27  1  0
 22 23  2  0
 24 26  1  0
 26 27  1  0
 14 13  1  0
 13 12  1  0
 24 23  1  0
 12  2  1  0
  2 17  1  0
 15 17  1  0
 24 25  2  0
  5  4  1  0
 20 21  2  0
 11  9  1  0
 18 19  1  0
  5  6  2  0
  2  3  1  6
 17 18  2  0
  2  1  1  0
  3  4  1  0
 11 38  1  0
  8 36  1  0
  8 37  1  0
  7 34  1  0
  7 35  1  0
 14 43  1  0
 14 44  1  0
 13 41  1  0
 13 42  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 28 54  1  6
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 12 39  1  0
 12 40  1  0
 23 49  1  0
 19 48  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  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       0.209   1.167   4.141  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.633   1.729   2.756  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.441   2.773   2.319  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.720   2.162   2.078  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.095   2.037   0.775  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.471   2.458  -0.189  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.414   1.306   0.702  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.909   1.182  -0.734  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.105   0.177  -1.513  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.163  -0.486  -1.115  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.555   0.047  -2.776  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.968   2.473   3.017  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.626   3.073   1.780  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.282   2.362   0.476  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.961   0.855   0.619  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.245   0.110   1.076  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.845   0.625   1.675  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.119  -0.517   1.613  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.865  -0.834   2.529  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.330  -1.551   0.550  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.112  -2.684   0.733  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.017  -1.125  -0.691  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.149  -2.039  -1.664  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.700  -1.643  -2.977  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.827  -2.486  -3.861  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.010  -0.184  -3.208  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.487   0.482  -1.923  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.465   0.313  -0.778  0.00  0.00           C+0
HETATM   29  H   UNK     0       0.308   1.931   4.922  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.838   0.319   4.438  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.838   0.850   4.170  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.599   3.494   3.131  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.120   3.372   1.462  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.295   0.319   1.161  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.146   1.882   1.279  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.862   2.147  -1.250  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.949   0.836  -0.721  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.971  -0.632  -3.176  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.678   1.786   3.495  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.822   3.279   3.750  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.713   3.070   1.928  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.344   4.129   1.687  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.123   2.519  -0.211  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.432   2.873   0.007  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.104   0.372   0.449  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.525   0.351   2.105  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.130  -0.978   1.036  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.144  -1.745   2.293  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.812  -3.066  -1.572  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.797  -0.110  -3.967  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.109   0.305  -3.594  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.661   1.543  -2.130  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.453   0.043  -1.646  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.574   0.894  -1.061  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2   12   17    3    1                                             
CONECT    3    2    4   32   33                                             
CONECT    4    5    3                                                       
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   34   35                                             
CONECT    8    7    9   36   37                                             
CONECT    9   10    8   11                                                  
CONECT   10    9                                                            
CONECT   11    9   38                                                       
CONECT   12   13    2   39   40                                             
CONECT   13   14   12   41   42                                             
CONECT   14   15   13   43   44                                             
CONECT   15   28   16   14   17                                             
CONECT   16   15   45   46   47                                             
CONECT   17    2   15   18                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18   48                                                       
CONECT   20   18   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   28   23                                                  
CONECT   23   22   24   49                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   50   51                                             
CONECT   27   28   26   52   53                                             
CONECT   28   15   22   27   54                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   19                                                            
CONECT   49   23                                                            
CONECT   50   26                                                            
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
    0.2091    1.1665    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.7290    2.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4413    2.7729    2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    2.1620    2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.0370    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    2.4582   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.3060    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    1.1818   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    0.1774   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -0.4861   -1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550    0.0466   -2.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    2.4731    3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.0729    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    2.3621    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    0.8554    0.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2448    0.1101    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445    0.6251    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -0.5170    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.8338    2.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.5514    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -2.6839    0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -1.1250   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -2.0391   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.6429   -2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -2.4857   -3.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -0.1837   -3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.4817   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.3126   -0.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3077    1.9314    4.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.3193    4.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    0.8499    4.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    3.4940    3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    3.3723    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    0.3186    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    1.8819    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    2.1469   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488    0.8358   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -0.6315   -3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    1.7859    3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.2785    3.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.0699    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    4.1293    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    2.5187   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    2.8725    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    0.3719    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.3513    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.9783    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.7452    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -3.0660   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.1095   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.3049   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    1.5428   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.0433   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    0.8937   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
 20 22  1  0
  8  7  1  0
 28 15  1  0
  9 10  2  0
 15 16  1  1
 28 22  1  0
 14 15  1  0
  7  5  1  0
  9  8  1  0
 28 27  1  0
 22 23  2  0
 24 26  1  0
 26 27  1  0
 14 13  1  0
 13 12  1  0
 24 23  1  0
 12  2  1  0
  2 17  1  0
 15 17  1  0
 24 25  2  0
  5  4  1  0
 20 21  2  0
 11  9  1  0
 18 19  1  0
  5  6  2  0
  2  3  1  6
 17 18  2  0
  2  1  1  0
  3  4  1  0
 11 38  1  0
  8 36  1  0
  8 37  1  0
  7 34  1  0
  7 35  1  0
 14 43  1  0
 14 44  1  0
 13 41  1  0
 13 42  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 28 54  1  6
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 12 39  1  0
 12 40  1  0
 23 49  1  0
 19 48  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

4-{[(1R,4aR,4bR)-10-hydroxy-1,4a-dimethyl-7,9-dioxo-1,2,3,4,4a,4b,5,6,7,9-decahydrophenanthren-1-yl]methoxy}-4-oxobutanoic acid

Traditional Name

4-{[(1R,4aR,4bR)-10-hydroxy-1,4a-dimethyl-7,9-dioxo-2,3,4,4b,5,6-hexahydrophenanthren-1-yl]methoxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[C@]1(C2=C(O[H])C(=O)C3=C([H])C(=O)C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O7/c1-20(11-28-16(25)7-6-15(23)24)8-3-9-21(2)14-5-4-12(22)10-13(14)17(26)18(27)19(20)21/h10,14,27H,3-9,11H2,1-2H3,(H,23,24)/t14-,20-,21+/m0/s1

InChI Key

LVRYWHFMUKXMTQ-SZFUDVHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Abies georgei	JEOL database	Yang, X.W., et al, Tetrahedron 64, 4354 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Fatty acid ester
Cyclohexenone
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic ketone
Ketone
Carboxylic acid ester
Enol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.76	ALOGPS
logP	2.08	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.87 m³·mol⁻¹	ChemAxon
Polarizability	39.17 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

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

24879160

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, X.W., et al. (2008). Yang, X.W., et al, Tetrahedron 64, 4354 (2008). Tetrahedron.

Showing NP-Card for abiesanordine A (NP0037349)

MOL for NP0037349 (abiesanordine A)

3D MOL for NP0037349 (abiesanordine A)

3D SDF for NP0037349 (abiesanordine A)

3D-SDF for NP0037349 (abiesanordine A)

PDB for NP0037349 (abiesanordine A)

3D PDB for NP0037349 (abiesanordine A)

SMILES for NP0037349 (abiesanordine A)

INCHI for NP0037349 (abiesanordine A)

Structure for NP0037349 (abiesanordine A)

3D Structure for NP0037349 (abiesanordine A)