NP-MRD: Showing NP-Card for caesalpin D (NP0043420)

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Record Information

Version

1.0

Created at

2021-06-21 00:50:00 UTC

Updated at

2021-06-30 00:19:05 UTC

NP-MRD ID

NP0043420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalpin D

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2386704 belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. caesalpin D is found in Caesalpinia minax. It was first documented in 2013 (Ma, G., et al.). Based on a literature review very few articles have been published on CHEMBL2386704.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102503D          

 50 53  0  0  0  0            999 V2000
    3.9141    3.3618    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.8716    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    1.2671    1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.3021    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -0.1483    1.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1232   -0.5946    2.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0767   -0.0774    3.9330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6333   -0.5096    3.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4071   -1.9818    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    0.3363    4.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -0.3061    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.1343    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    0.3758    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.4948    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.4826   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.0013   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    0.0425   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.5920   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    0.7072   -3.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.2911   -4.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    1.5505   -4.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.0964   -2.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    1.0579   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4295   -2.1581    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    3.7317    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.8103    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    3.6438    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2029   -1.6845    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -0.1951    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.0193    3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
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M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9141    3.3618    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.8716    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    1.2671    1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.3021    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -0.1483    1.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1232   -0.5946    2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0486    1.2911   -4.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    1.5505   -4.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.0964   -2.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102503D          

 50 53  0  0  0  0            999 V2000
    3.9141    3.3618    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.8716    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8494    1.3021    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -0.1483    1.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6255    1.4509   -5.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  1  0  0  0
 25 16  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
  5  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  2  1  0  0  0  0
 13 15  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  2  0  0  0  0
  2  3  2  0  0  0  0
  8 11  1  0  0  0  0
 13 14  2  0  0  0  0
 18 22  1  0  0  0  0
 25  5  1  0  0  0  0
 25 11  1  0  0  0  0
 16 17  1  0  0  0  0
 15 23  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  5 30  1  6  0  0  0
 12 41  1  0  0  0  0
 17 42  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 21 44  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(C3=C(C([H])=C2O1)[C@@]1(C(=C([H])C3=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O4/c1-12-14-7-9-25-17(14)10-15-20(12)16(24)11-18-21(3,4)8-6-19(22(15,18)5)26-13(2)23/h7,9-11,19H,6,8H2,1-5H3/t19-,22+/m0/s1

> <INCHI_KEY>
XPACHSSSEPPAJH-SIKLNZKXSA-N

> <FORMULA>
C22H24O4

> <MOLECULAR_WEIGHT>
352.43

> <EXACT_MASS>
352.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71242085245967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2,6,6,11-tetramethyl-9-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),7,11,13,16-pentaen-3-yl acetate

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.004712422999999

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.786927306301358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8846664481227795

> <JCHEM_POLAR_SURFACE_AREA>
56.510000000000005

> <JCHEM_REFRACTIVITY>
99.69850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2,6,6,11-tetramethyl-9-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),7,11,13,16-pentaen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9141    3.3618    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.8716    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    1.2671    1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.3021    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -0.1483    1.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1232   -0.5946    2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.0774    3.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.5096    3.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4071   -1.9818    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    0.3363    4.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -0.3061    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.1343    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    0.3758    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.4948    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.4826   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.0013   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    0.0425   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.5920   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    0.7072   -3.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.2911   -4.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    1.5505   -4.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.0964   -2.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    1.0579   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.6047   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.6283    1.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4295   -2.1581    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    3.7317    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.8103    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    3.6438    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -0.5610    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -1.6845    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -0.1951    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.0193    3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.4160    4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.0943    5.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -2.3436    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -2.6562    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.3949    4.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.2788    5.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -0.0178    4.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.3199    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.3412   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    1.4509   -5.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.0081   -4.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.1124   -3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    0.7949   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    2.3485   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.4252   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -2.7329    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -2.5286    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  2  0
 18 17  2  0
  6  7  1  0
 23 24  1  0
  6  5  1  0
 25 26  1  6
  7  8  1  0
  8  9  1  1
 25 16  1  0
  8 10  1  0
 11 12  2  0
  5  4  1  0
 12 13  1  0
  4  2  1  0
 13 15  1  0
  2  1  1  0
 16 15  2  0
  2  3  2  0
  8 11  1  0
 13 14  2  0
 18 22  1  0
 25  5  1  0
 25 11  1  0
 16 17  1  0
 15 23  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  5 30  1  6
 12 41  1  0
 17 42  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 21 44  1  0
 20 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.914   3.362   1.169  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.053   1.872   1.214  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.100   1.267   1.031  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.849   1.302   1.489  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.811  -0.148   1.529  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.123  -0.595   2.958  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.077  -0.077   3.933  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.633  -0.510   3.587  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.407  -1.982   3.996  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.284   0.336   4.517  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.322  -0.306   2.078  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.888   0.134   1.691  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.268   0.376   0.290  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.458   0.495   0.028  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.183   0.483  -0.722  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.103   0.001  -0.377  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.128   0.043  -1.351  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.831   0.592  -2.592  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.714   0.707  -3.621  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.049   1.291  -4.649  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.747   1.551  -4.290  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.592   1.096  -2.948  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.466   1.058  -2.007  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.824   1.605  -2.363  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.406  -0.628   1.019  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.430  -2.158   0.765  0.00  0.00           C+0
HETATM   27  H   UNK     0       3.570   3.732   2.138  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.887   3.810   0.949  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.214   3.644   0.378  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.595  -0.561   0.882  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.203  -1.685   3.018  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.098  -0.195   3.265  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.138   1.019   3.962  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.340  -0.416   4.944  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.434  -2.094   5.087  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.570  -2.344   3.655  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.170  -2.656   3.604  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.278   1.395   4.232  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.052   0.279   5.560  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.321  -0.018   4.505  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.702   0.320   2.381  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.126  -0.341  -1.178  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.626   1.451  -5.549  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.001   2.008  -4.922  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.812   2.112  -3.333  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.556   0.795  -2.435  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.147   2.349  -1.628  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.127  -2.425  -0.038  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.745  -2.733   1.636  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.441  -2.529   0.466  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   25   30                                             
CONECT    6    7    5   31   32                                             
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   10   11                                             
CONECT    9    8   35   36   37                                             
CONECT   10    8   38   39   40                                             
CONECT   11   12    8   25                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   25   15   17                                                  
CONECT   17   18   16   42                                                  
CONECT   18   17   22   19                                                  
CONECT   19   20   18                                                       
CONECT   20   21   19   43                                                  
CONECT   21   22   20   44                                                  
CONECT   22   23   18   21                                                  
CONECT   23   22   24   15                                                  
CONECT   24   23   45   46   47                                             
CONECT   25   26   16    5   11                                             
CONECT   26   25   48   49   50                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   12                                                            
CONECT   42   17                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
    3.9141    3.3618    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.8716    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    1.2671    1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.3021    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -0.1483    1.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1232   -0.5946    2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.0774    3.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.5096    3.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4071   -1.9818    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    0.3363    4.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -0.3061    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.1343    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    0.3758    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.4948    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.4826   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.0013   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    0.0425   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.5920   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    0.7072   -3.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.2911   -4.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    1.5505   -4.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.0964   -2.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    1.0579   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.6047   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.6283    1.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4295   -2.1581    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    3.7317    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.8103    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    3.6438    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -0.5610    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -1.6845    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -0.1951    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.0193    3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.4160    4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.0943    5.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -2.3436    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -2.6562    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.3949    4.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.2788    5.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -0.0178    4.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.3199    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.3412   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    1.4509   -5.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.0081   -4.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.1124   -3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    0.7949   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    2.3485   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.4252   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -2.7329    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -2.5286    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  2  0
 18 17  2  0
  6  7  1  0
 23 24  1  0
  6  5  1  0
 25 26  1  6
  7  8  1  0
  8  9  1  1
 25 16  1  0
  8 10  1  0
 11 12  2  0
  5  4  1  0
 12 13  1  0
  4  2  1  0
 13 15  1  0
  2  1  1  0
 16 15  2  0
  2  3  2  0
  8 11  1  0
 13 14  2  0
 18 22  1  0
 25  5  1  0
 25 11  1  0
 16 17  1  0
 15 23  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  5 30  1  6
 12 41  1  0
 17 42  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 21 44  1  0
 20 43  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₄

Average Mass

352.4300 Da

Monoisotopic Mass

352.16746 Da

IUPAC Name

(2S,3S)-2,6,6,11-tetramethyl-9-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),7,11,13,16-pentaen-3-yl acetate

Traditional Name

(2S,3S)-2,6,6,11-tetramethyl-9-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),7,11,13,16-pentaen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(C3=C(C([H])=C2O1)[C@@]1(C(=C([H])C3=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H24O4/c1-12-14-7-9-25-17(14)10-15-20(12)16(24)11-18-21(3,4)8-6-19(22(15,18)5)26-13(2)23/h7,9-11,19H,6,8H2,1-5H3/t19-,22+/m0/s1

InChI Key

XPACHSSSEPPAJH-SIKLNZKXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Caesalpinia minax	JEOL database	Ma, G., et al, J. Nat. Prod. 76, 1025 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthofuran
Naphthalene
Benzofuran
Aryl ketone
Furan
Heteroaromatic compound
Carboxylic acid ester
Ketone
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
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	4.72	ALOGPS
logP	4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	15.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.7 m³·mol⁻¹	ChemAxon
Polarizability	38.71 Å³	ChemAxon
Number of Rings	4	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

30827958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma, G., et al. (2013). Ma, G., et al, J. Nat. Prod. 76, 1025 (2013). J. Nat. Prod..

Showing NP-Card for caesalpin D (NP0043420)

MOL for NP0043420 (caesalpin D)

3D MOL for NP0043420 (caesalpin D)

3D SDF for NP0043420 (caesalpin D)

3D-SDF for NP0043420 (caesalpin D)

PDB for NP0043420 (caesalpin D)

3D PDB for NP0043420 (caesalpin D)

SMILES for NP0043420 (caesalpin D)

INCHI for NP0043420 (caesalpin D)

Structure for NP0043420 (caesalpin D)

3D Structure for NP0043420 (caesalpin D)