NP-MRD: Showing NP-Card for (1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate (NP0156949)

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Record Information

Version

2.0

Created at

2022-09-02 14:14:21 UTC

Updated at

2022-09-02 14:14:21 UTC

NP-MRD ID

NP0156949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate

Description

(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl (2Z,4Z)-deca-2,4-dienoate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review very few articles have been published on (1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl (2Z,4Z)-deca-2,4-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216142D          

 42 44  0  0  1  0            999 V2000
  -11.1148    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3404    5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0051    7.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022216142D          

 42 44  0  0  1  0            999 V2000
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  -10.0051    7.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5335    8.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3781    8.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409    9.3289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5193    9.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1531    9.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5591    9.8064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0349   10.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1505    8.8897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3552    8.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1478    7.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356    7.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4294    6.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    6.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    5.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9816    6.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672    6.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672    5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527    4.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    4.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    4.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5308    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7383    8.3108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9006    9.3585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9989    9.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    9.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   10.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    9.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4149   10.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1874    9.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7773   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7284   11.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4191   11.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9924   11.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 31 30  1  6  0  0  0
  7 31  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  6  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
 14 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0156949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C=C\C(=O)O[C@H]1C[C@H]2[C@]3([C@@H](OC(C)=O)O[C@H](OC(C)=O)C3=C1)[C@@H](O)C[C@H](C)[C@@]2(C)CCC(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O8/c1-8-10-11-12-13-14-15-16-30(38)41-26-20-27-31(39-24(5)35)42-32(40-25(6)36)34(27)28(21-26)33(7,18-17-22(3)9-2)23(4)19-29(34)37/h9,13-16,20,23,26,28-29,31-32,37H,2-3,8,10-12,17-19,21H2,1,4-7H3/b14-13-,16-15-/t23-,26+,28+,29-,31-,32-,33+,34-/m0/s1

> <INCHI_KEY>
ZTSAUZOTPDUDQM-UOOILWQHSA-N

> <FORMULA>
C34H48O8

> <MOLECULAR_WEIGHT>
584.75

> <EXACT_MASS>
584.334918506

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.6189056976137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2Z,4Z)-deca-2,4-dienoate

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
6.5513127576666665

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.456767398588738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0364099398572852

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
161.95160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2Z,4Z)-deca-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -20.748   9.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.169  10.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.074  11.785   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.807  10.910   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.944  13.393   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.676  14.431   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.796  15.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.372  16.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.183  17.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.636  18.162   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.086  18.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.977  18.305   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -14.998  19.781   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -15.214  16.594   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.730  16.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.343  14.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.440  13.613   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -13.868  12.069   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -12.499  11.279   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.499   9.739   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.166  12.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.832  11.279   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.832   9.739   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.498   8.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.165   9.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.831   8.969   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.497   9.739   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.164   8.969   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.830   9.739   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.924  14.023   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.311  15.513   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.881  17.469   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.198  17.511   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.084  18.627   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.484  20.114   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.596  18.229   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -13.841  18.673   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -15.283  18.133   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -16.384  19.616   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -16.293  21.272   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.582  22.114   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.919  21.967   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   31                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   31   38                                             
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   17   31                                                       
CONECT   31   30    7   14                                                  
CONECT   32   15   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   14   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,5S,6AR,7R,8S,10S,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl (2Z,4Z)-deca-2,4-dienoic acid	Generator

Chemical Formula

C₃₄H₄₈O₈

Average Mass

584.7500 Da

Monoisotopic Mass

584.33492 Da

IUPAC Name

(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2Z,4Z)-deca-2,4-dienoate

Traditional Name

(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2Z,4Z)-deca-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C=C\C(=O)O[C@H]1C[C@H]2[C@]3([C@@H](OC(C)=O)O[C@H](OC(C)=O)C3=C1)[C@@H](O)C[C@H](C)[C@@]2(C)CCC(=C)C=C

InChI Identifier

InChI=1S/C34H48O8/c1-8-10-11-12-13-14-15-16-30(38)41-26-20-27-31(39-24(5)35)42-32(40-25(6)36)34(27)28(21-26)33(7,18-17-22(3)9-2)23(4)19-29(34)37/h9,13-16,20,23,26,28-29,31-32,37H,2-3,8,10-12,17-19,21H2,1,4-7H3/b14-13-,16-15-/t23-,26+,28+,29-,31-,32-,33+,34-/m0/s1

InChI Key

ZTSAUZOTPDUDQM-UOOILWQHSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Naphthofuran
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	5.49	ALOGPS
logP	6.55	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	161.95 m³·mol⁻¹	ChemAxon
Polarizability	64.62 Å³	ChemAxon
Number of Rings	3	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

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163041998

PDB ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate (NP0156949)

MOL for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)

3D MOL for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)

3D SDF for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)

3D-SDF for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)

PDB for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)

3D PDB for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)

SMILES for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)

INCHI for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)

Structure for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)

3D Structure for NP0156949 ((1r,3r,5s,6ar,7r,8s,10s,10ar)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl (2z,4z)-deca-2,4-dienoate)