NP-MRD: Showing NP-Card for Clerodendrin H (NP0077562)

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Record Information

Version

2.0

Created at

2022-04-28 22:41:32 UTC

Updated at

2022-04-28 22:41:32 UTC

NP-MRD ID

NP0077562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clerodendrin H

Description

(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R,3R)-2,3-bis(acetyloxy)-2-methylbutanoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Clerodendrin H is found in Athalia rosae ruficornis. Based on a literature review very few articles have been published on (1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R,3R)-2,3-bis(acetyloxy)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200412D          

 47 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292200412D          

 47 51  0  0  1  0            999 V2000
   -2.5399   -4.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -3.7687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7827   -2.9442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4823   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2107   -2.8943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2395   -3.7188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9680   -4.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -5.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8816   -1.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1531   -1.2453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4535   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -0.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812   -1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    0.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    0.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6892   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    0.7659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2022    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    0.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6801    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7089   -0.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -3.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -3.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -4.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -5.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -4.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -2.9442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4727   -3.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119   -3.3567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3119   -2.5317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4727   -2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -3.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -2.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  6  0  0  0
 13 15  1  6  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 11 31  1  6  0  0  0
 31 32  1  0  0  0  0
 11 32  1  0  0  0  0
  5 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  3 38  1  1  0  0  0
 38 39  1  6  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 38 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
  3 46  1  6  0  0  0
  2 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O14/c1-16-11-26(44-20(5)36)32(14-41-18(3)34)24(30(16,7)25-12-22-9-10-40-28(22)45-25)13-23(38)27(33(32)15-42-33)46-29(39)31(8,47-21(6)37)17(2)43-19(4)35/h9-10,16-17,22-28,38H,11-15H2,1-8H3/t16-,17-,22-,23-,24-,25+,26+,27+,28-,30+,31-,32+,33-/m1/s1

> <INCHI_KEY>
DENBIHXBJSFZFT-YCDHDCARSA-N

> <FORMULA>
C33H46O14

> <MOLECULAR_WEIGHT>
666.717

> <EXACT_MASS>
666.288756161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.99322699317526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R,3R)-2,3-bis(acetyloxy)-2-methylbutanoate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
0.9996287049999979

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.066692358199642

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2070287625234757

> <JCHEM_POLAR_SURFACE_AREA>
182.72

> <JCHEM_REFRACTIVITY>
157.38680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R,3R)-2,3-bis(acetyloxy)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -4.741  -7.758   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.381  -7.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.328  -5.496   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.634  -4.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.993  -5.403   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.047  -6.942   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.407  -7.665   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.461  -9.204   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.820  -9.927   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.155 -10.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.299  -4.587   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.246  -3.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.886  -2.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.580  -3.141   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.832  -0.786   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.552  -2.232   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.498  -0.692   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.138   0.031   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.804   0.124   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.620  -1.182   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.988   1.430   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.711   2.789   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.449   1.376   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.633   2.682   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.094   2.628   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.356   4.042   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.110   0.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.470   0.217   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.523  -1.322   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.776   1.033   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.115  -5.893   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.838  -4.533   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -6.787   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.205  -6.894   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.880  -8.278   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.406  -9.726   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.416  -8.386   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.788  -5.496   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.882  -6.742   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.582  -6.266   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.582  -4.726   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.882  -4.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.047  -4.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.952  -5.496   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.047  -6.742   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.466  -4.219   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.075  -7.851   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   47                                                  
CONECT    3    2    4   38   46                                             
CONECT    4    3    5   14                                                  
CONECT    5    4    6   11   33                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   31   32                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    4                                                       
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   11   32                                                       
CONECT   32   31   11                                                       
CONECT   33    5   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    3   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   38                                                       
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46    3                                                            
CONECT   47    2                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3R,4AR,5S,6R,8S,8ar)-5-[(2S,3as,6ar)-2H,3H,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R,3R)-2,3-bis(acetyloxy)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₃H₄₆O₁₄

Average Mass

666.7170 Da

Monoisotopic Mass

666.28876 Da

IUPAC Name

Traditional Name

(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R,3R)-2,3-bis(acetyloxy)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

C[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1

InChI Identifier

InChI=1S/C33H46O14/c1-16-11-26(44-20(5)36)32(14-41-18(3)34)24(30(16,7)25-12-22-9-10-40-28(22)45-25)13-23(38)27(33(32)15-42-33)46-29(39)31(8,47-21(6)37)17(2)43-19(4)35/h9-10,16-17,22-28,38H,11-15H2,1-8H3/t16-,17-,22-,23-,24-,25+,26+,27+,28-,30+,31-,32+,33-/m1/s1

InChI Key

DENBIHXBJSFZFT-YCDHDCARSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Athalia rosae ruficornis	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Furofuran
Fatty acid ester
Fatty acyl
Tetrahydrofuran
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.82	ALOGPS
logP	1	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	182.72 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	157.39 m³·mol⁻¹	ChemAxon
Polarizability	67.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162888822

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Clerodendrin H (NP0077562)

MOL for NP0077562 (Clerodendrin H)

3D MOL for NP0077562 (Clerodendrin H)

3D SDF for NP0077562 (Clerodendrin H)

3D-SDF for NP0077562 (Clerodendrin H)

PDB for NP0077562 (Clerodendrin H)

3D PDB for NP0077562 (Clerodendrin H)

SMILES for NP0077562 (Clerodendrin H)

INCHI for NP0077562 (Clerodendrin H)

Structure for NP0077562 (Clerodendrin H)

3D Structure for NP0077562 (Clerodendrin H)