NP-MRD: Showing NP-Card for (2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol (NP0149811)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 05:45:36 UTC

Updated at

2022-09-02 05:45:36 UTC

NP-MRD ID

NP0149811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol

Description

Isochromazonarol belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol is found in Pteris denticulata. (2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol was first documented in 2013 (PMID: 23649244). Based on a literature review very few articles have been published on Isochromazonarol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.2973   -3.2797    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -2.3083    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -2.7834   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -1.8799   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -0.5253    0.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8570    0.3885   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    0.3345    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -0.1868   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    1.7928   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    2.3122   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    1.3451    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    0.0084   -0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3205    0.1621   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -0.8903    0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9568   -0.8534   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    0.0708   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.6705   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.5082    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    2.1132   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    1.7407    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    1.1139    2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    0.2737    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -0.4617    1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -2.7989    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -3.8886    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -4.0144   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -3.8395   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -2.2168   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -1.8342   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -0.7864    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.8913    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    0.8611    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.7189    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.6747   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -0.5039   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -0.9356   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461    2.0123   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    2.4652    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    2.6811   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    3.2272    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    1.1673    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.7819    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    0.5498   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.8174   -2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    0.9063   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -1.8585   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.5938   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    0.4999   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    2.7209    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743    2.4057    2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.2961    3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  2  1  0
 14 23  1  1
 12  5  1  0
 22 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
M  END


  Mrv1652309022207452D          

 23 26  0  0  1  0            999 V2000
    1.8349    2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6014    0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.8623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5907    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    1.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3532    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -0.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    1.6871    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
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0149811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]11CC2=CC(O)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-14-6-9-18-19(2,3)10-5-11-20(18,4)21(14)13-15-12-16(22)7-8-17(15)23-21/h6-8,12,18,22H,5,9-11,13H2,1-4H3/t18-,20-,21+/m1/s1

> <INCHI_KEY>
XTBKZSGNIRZVCI-NRSPTQNISA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.453

> <EXACT_MASS>
312.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69921026948299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4'aR,8'aR)-2',5',5',8'a-tetramethyl-4'a,5',6',7',8',8'a-hexahydro-3H,4'H-spiro[1-benzofuran-2,1'-naphthalene]-5-ol

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
5.354754471666668

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.936502113846409

> <JCHEM_PKA_STRONGEST_BASIC>
-4.885278361648966

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
93.80189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4'aR,8'aR)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3H,4'H-spiro[1-benzofuran-2,1'-naphthalene]-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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       3.425   4.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716   3.987   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.089   4.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.380   3.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.298   2.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.589   1.468   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.192   2.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.090   1.121   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.508  -0.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.135  -0.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.844   0.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.926   1.610   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.836   0.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.635   2.449   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.393   0.928   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.872   0.688   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.032  -0.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.494  -0.521   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.346  -1.812   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.204   0.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.635   2.143   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.173   2.061   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.263   3.149   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    2   15   23                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   14                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₂

Average Mass

312.4530 Da

Monoisotopic Mass

312.20893 Da

IUPAC Name

(2S,4'aR,8'aR)-2',5',5',8'a-tetramethyl-4'a,5',6',7',8',8'a-hexahydro-3H,4'H-spiro[1-benzofuran-2,1'-naphthalene]-5-ol

Traditional Name

(2S,4'aR,8'aR)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3H,4'H-spiro[1-benzofuran-2,1'-naphthalene]-5-ol

CAS Registry Number

Not Available

SMILES

CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]11CC2=CC(O)=CC=C2O1

InChI Identifier

InChI=1S/C21H28O2/c1-14-6-9-18-19(2,3)10-5-11-20(18,4)21(14)13-15-12-16(22)7-8-17(15)23-21/h6-8,12,18,22H,5,9-11,13H2,1-4H3/t18-,20-,21+/m1/s1

InChI Key

XTBKZSGNIRZVCI-NRSPTQNISA-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
Pteris denticulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Coumaran
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	6.53	ALOGPS
logP	5.35	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.8 m³·mol⁻¹	ChemAxon
Polarizability	36.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

101289690

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishibashi F, Sato S, Sakai K, Hirao S, Kuwano K: Algicidal sesquiterpene hydroquinones from the brown alga Dictyopteris undulata. Biosci Biotechnol Biochem. 2013;77(5):1120-2. doi: 10.1271/bbb.130018. Epub 2013 May 7. [PubMed:23649244 ]
LOTUS database [Link]

Showing NP-Card for (2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol (NP0149811)

MOL for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)

3D MOL for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)

3D SDF for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)

3D-SDF for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)

PDB for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)

3D PDB for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)

SMILES for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)

INCHI for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)

Structure for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)

3D Structure for NP0149811 ((2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol)