NP-MRD: Showing NP-Card for (1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate (NP0297828)

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Record Information

Version

2.0

Created at

2022-09-10 08:32:10 UTC

Updated at

2022-09-10 08:32:10 UTC

NP-MRD ID

NP0297828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate

Description

CLERODENDRIN F belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate is found in Clerodendrum trichotomum. Based on a literature review very few articles have been published on CLERODENDRIN F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102210322D          

 47 51  0  0  1  0            999 V2000
    1.2753    1.8883    0.0000 C   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


  Mrv1652309102210322D          

 47 51  0  0  1  0            999 V2000
    1.2753    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    2.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.4142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2186    0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6632    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    1.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.8481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3631   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -0.9583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5386   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -1.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0938   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -0.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -0.7191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7170   -0.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -1.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2731   -1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -1.9863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2166   -2.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1057   -1.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -2.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -3.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -4.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -2.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3761   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  1  0  0  0
 15 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 29 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0297828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(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(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O14/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/h9-11,17,22-28,38H,12-15H2,1-8H3/t17?,22-,23-,24-,25+,26+,27-,28+,30+,31?,32+,33-/m1/s1

> <INCHI_KEY>
KKJMIDSUDJXHOU-GJCPBUPNSA-N

> <FORMULA>
C33H44O14

> <MOLECULAR_WEIGHT>
664.701

> <EXACT_MASS>
664.273106097

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.01791637980924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.7499566836666651

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.066099883778534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2072879108352694

> <JCHEM_POLAR_SURFACE_AREA>
182.72

> <JCHEM_REFRACTIVITY>
158.08280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       2.381   3.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   2.906   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.032   3.819   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.961   1.376   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.371   0.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541  -0.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.008   0.694   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.971   1.833   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.439   3.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.269   4.831   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.943   3.629   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.513   1.023   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.550  -0.116   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.054   0.213   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.082  -1.583   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.144  -3.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.608  -1.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.339  -3.145   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.854  -2.869   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.242  -3.536   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.305  -2.422   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.575  -1.066   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.060  -1.342   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.672  -0.675   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.577  -1.912   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.110  -3.379   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.605  -3.708   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.138  -5.175   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.568  -2.569   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.064  -2.898   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.596  -4.365   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.633  -5.504   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.092  -4.694   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.237  -3.189   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.420  -6.198   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.718  -7.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.185  -6.768   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.389  -8.740   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.413  -5.023   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.653  -5.935   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.450  -3.884   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.954  -4.213   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.422  -5.680   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.991  -3.074   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.036  -1.102   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.569  -0.634   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.707   0.403   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   25   45                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   25                                             
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   17                                                       
CONECT   25   15    6   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   45                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   29    6   46   47                                             
CONECT   46   45   47                                                       
CONECT   47   46   45                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄O₁₄

Average Mass

664.7010 Da

Monoisotopic Mass

664.27311 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(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(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1

InChI Identifier

InChI=1S/C33H44O14/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/h9-11,17,22-28,38H,12-15H2,1-8H3/t17?,22-,23-,24-,25+,26+,27-,28+,30+,31?,32+,33-/m1/s1

InChI Key

KKJMIDSUDJXHOU-GJCPBUPNSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Clerodendrum trichotomum	LOTUS Database	35616633

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	0.75	ChemAxon
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	158.08 m³·mol⁻¹	ChemAxon
Polarizability	67.02 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

C00040923

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

100952230

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate (NP0297828)

MOL for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)

3D MOL for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)

3D SDF for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)

3D-SDF for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)

PDB for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)

3D PDB for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)

SMILES for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)

INCHI for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)

Structure for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)

3D Structure for NP0297828 ((1r,2r,3r,4ar,5r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,8-tetrahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2,3-bis(acetyloxy)-2-methylbutanoate)