NP-MRD: Showing NP-Card for (2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate (NP0238303)

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Record Information

Version

2.0

Created at

2022-09-06 21:40:30 UTC

Updated at

2022-09-06 21:40:30 UTC

NP-MRD ID

NP0238303

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate

Description

(2S,2'S,4'aR,4'bS,7'S,8'aR)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. (2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate is found in Stypopodium flabelliforme. Based on a literature review very few articles have been published on (2S,2'S,4'aR,4'bS,7'S,8'aR)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223402D          

 40 44  0  0  1  0            999 V2000
    7.4329   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7319   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5213   -1.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5734   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 38 39  1  0  0  0  0
 28 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062223402D          

 40 44  0  0  1  0            999 V2000
    7.4329   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4692    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    1.3412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2813    1.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2092    2.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    1.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8414    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7446   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -0.0258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6834   -0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    0.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3833    1.6752    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
  9 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0238303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CCC2(C)[C@]11CC2=C(OC(C)=O)C(OC(C)=O)=CC(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3/t19-,25-,26+,27-,31-,32?,33-/m0/s1

> <INCHI_KEY>
QYWYPTRFMCEXQU-MUOGTKCCSA-N

> <FORMULA>
C33H46O7

> <MOLECULAR_WEIGHT>
554.724

> <EXACT_MASS>
554.324353821

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.60102809700932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,2'S,4'aR,4'bS,7'S,8'aR)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate

> <JCHEM_LOGP>
6.223699965999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.872041203091648

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
149.9931

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,2'S,4'aR,4'bS,7'S,8'aR)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      13.875  -3.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.057  -1.783   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.777  -0.422   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.518  -1.839   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.700  -0.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.420   0.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.602   2.131   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.323   3.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.063   2.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.342   0.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.161  -0.591   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.440  -1.952   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.258  -3.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.797  -3.200   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.537  -4.617   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.825   0.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.609   2.504   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.992   3.181   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.553   4.043   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.857   4.861   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.192   4.763   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.887   3.945   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.943   2.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.304   1.685   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.375   0.579   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.360   0.146   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.055  -0.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.695   0.049   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.390  -0.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.422  -1.912   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.444  -1.984   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.029  -0.048   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.276  -0.866   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.637  -0.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.941  -0.964   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.693   1.394   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.027   1.491   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.278   2.309   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.638   1.588   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.582   3.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17    9                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   28   23   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
(2S,2's,4'AR,4'BS,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetic acid	Generator

Chemical Formula

C₃₃H₄₆O₇

Average Mass

554.7240 Da

Monoisotopic Mass

554.32435 Da

IUPAC Name

(2S,2'S,4'aR,4'bS,7'S,8'aR)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate

Traditional Name

(2S,2'S,4'aR,4'bS,7'S,8'aR)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CCC2(C)[C@]11CC2=C(OC(C)=O)C(OC(C)=O)=CC(C)=C2O1

InChI Identifier

InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3/t19-,25-,26+,27-,31-,32?,33-/m0/s1

InChI Key

QYWYPTRFMCEXQU-MUOGTKCCSA-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
Stypopodium flabelliforme	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isocopalane and spongiane diterpenoids

Alternative Parents

Substituents

Spongiane diterpenoid
Phenanthrene
Coumaran
Tricarboxylic acid or derivatives
Benzofuran
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.22	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	149.99 m³·mol⁻¹	ChemAxon
Polarizability	62.6 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

163188342

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate (NP0238303)

MOL for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)

3D MOL for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)

3D SDF for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)

3D-SDF for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)

PDB for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)

3D PDB for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)

SMILES for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)

INCHI for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)

Structure for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)

3D Structure for NP0238303 ((2s,2's,4'ar,4'bs,7's,8'ar)-4,5-bis(acetyloxy)-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3h-spiro[1-benzofuran-2,1'-phenanthren]-7'-yl acetate)