NP-MRD: Showing NP-Card for (1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione (NP0178353)

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Record Information

Version

2.0

Created at

2022-09-03 16:19:37 UTC

Updated at

2022-09-03 16:19:37 UTC

NP-MRD ID

NP0178353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione

Description

(1S,6aR,12aR,12bR)-9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-3',4,6',6a,7,12b-hexahydro-3H-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione is found in Garcinia hanburyi. Based on a literature review very few articles have been published on (1S,6aR,12aR,12bR)-9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-3',4,6',6a,7,12b-hexahydro-3H-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218192D          

 44 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309032218192D          

 44 48  0  0  1  0            999 V2000
    4.2514   -4.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -4.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451   -3.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -2.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    3.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    3.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -1.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -1.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7090   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8967    2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.4812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6044    1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.8203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1488    1.2281    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 26 43  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  1  0  0  0
 20 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C(CC=C(C)C)=C2O[C@]34[C@H](CC=C[C@H]3C(=O)C2=C1O)C(C)(C)O[C@]41CC=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O7/c1-21(2)11-9-12-23(5)16-18-25-30(38)26(17-15-22(3)4)33-29(31(25)39)32(40)27-13-10-14-28-35(7,8)44-36(37(27,28)42-33)20-19-24(6)34(41)43-36/h10-11,13,15-16,19,27-28,38-39H,9,12,14,17-18,20H2,1-8H3/b23-16+/t27-,28+,36+,37-/m0/s1

> <INCHI_KEY>
XPCRYGMJVOHYOG-AMSPBROOSA-N

> <FORMULA>
C37H46O7

> <MOLECULAR_WEIGHT>
602.768

> <EXACT_MASS>
602.324353821

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.15914273233466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6aR,12aR,12bR)-9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-3',4,6',6a,7,12b-hexahydro-3H-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione

> <JCHEM_LOGP>
9.015445079666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.247015069425837

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.481344203307507

> <JCHEM_PKA_STRONGEST_BASIC>
-4.300661658128579

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
176.12340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6aR,12aR,12bR)-9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-6a,12b-dihydro-3'H,4H-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       7.936  -9.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.946  -7.744   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.618  -6.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.285  -6.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.295  -5.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.634  -4.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.644  -3.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.983  -2.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.315  -2.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.325  -0.823   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.997  -0.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.007   1.496   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.346   2.257   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.623   2.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.689   3.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.027   4.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.037   6.116   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.376   6.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.709   6.895   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.340   1.514   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.330  -0.026   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.658  -0.805   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.648  -2.345   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.991  -0.788   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.981  -2.327   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.662  -0.009   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.324  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.005   0.009   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.005   1.549   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.344   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.674   3.814   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.143   3.985   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.684   5.354   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.207   3.965   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.769   2.765   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.862   3.692   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.366   3.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.832   1.894   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.855   0.743   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.794   0.756   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.034  -0.157   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.290   1.086   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.672   1.531   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.011   2.292   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                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   44                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   43                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   42   43                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43   35   26   30   44                                             
CONECT   44   43   20                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₆O₇

Average Mass

602.7680 Da

Monoisotopic Mass

602.32435 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C(CC=C(C)C)=C2O[C@]34[C@H](CC=C[C@H]3C(=O)C2=C1O)C(C)(C)O[C@]41CC=C(C)C(=O)O1

InChI Identifier

InChI=1S/C37H46O7/c1-21(2)11-9-12-23(5)16-18-25-30(38)26(17-15-22(3)4)33-29(31(25)39)32(40)27-13-10-14-28-35(7,8)44-36(37(27,28)42-33)20-19-24(6)34(41)43-36/h10-11,13,15-16,19,27-28,38-39H,9,12,14,17-18,20H2,1-8H3/b23-16+/t27-,28+,36+,37-/m0/s1

InChI Key

XPCRYGMJVOHYOG-AMSPBROOSA-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
Garcinia hanburyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Xanthone
Xanthene
Dibenzopyran
Chromone
1-benzopyran
Monoterpenoid
Benzopyran
Chromane
Aromatic monoterpenoid
Aryl alkyl ketone
Aryl ketone
Ketal
Dihydropyranone
Alkyl aryl ether
Benzenoid
Pyran
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
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

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

162939193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione (NP0178353)

MOL for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)

3D MOL for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)

3D SDF for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)

3D-SDF for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)

PDB for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)

3D PDB for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)

SMILES for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)

INCHI for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)

Structure for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)

3D Structure for NP0178353 ((1s,3ar,6ar,12ar)-9-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8,10-dihydroxy-3,3,5'-trimethyl-11-(3-methylbut-2-en-1-yl)-4,6a-dihydro-3'h,3ah-spiro[furo[3,4-e]xanthene-1,2'-pyran]-6',7-dione)