NP-MRD: Showing NP-Card for methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate (NP0280629)

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Record Information

Version

2.0

Created at

2022-09-09 06:32:00 UTC

Updated at

2022-09-09 06:32:00 UTC

NP-MRD ID

NP0280629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate

Description

Filifolinol 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. methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate is found in Heliotropium filifolium. methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate was first documented in 2009 (PMID: 19924090). Based on a literature review a small amount of articles have been published on Filifolinol (PMID: 22835722) (PMID: 21815405) (PMID: 19793652) (PMID: 19512999).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    7.2513    0.5327   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.5597   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.0932   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -0.3353   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.0873   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.5596    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    0.5755    1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    0.0941    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.3777   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.3836   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -0.8118   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -0.1473   -0.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3699    0.0083    1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    1.2238   -0.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2676    1.2767   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    1.9191    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.1077    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -0.3080    1.2243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3308   -0.9688    1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -1.0184    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -2.2460    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -1.5471   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003   -0.4367   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523    0.5034    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    1.3488   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.9204    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.9456    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.7637   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -0.3981   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.8960   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.7861   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    0.7961   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168    0.9531   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.3711   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    1.9299    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    2.9258    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297    1.2070    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    1.5857    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -0.2935    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   -0.6395    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -2.9793    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -2.7307    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -1.8966    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -1.3219   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   -1.1494   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -2.6615   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 13  1  0
 12 13  1  1
 12 11  1  0
 11  9  1  0
  9 10  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 10  5  1  0
  9  8  1  0
 20 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
 11 29  1  0
 11 30  1  0
 10 28  1  0
 14 31  1  6
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  1
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
M  END


  Mrv1652309092208322D          

 22 24  0  0  1  0            999 V2000
    7.7859    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    4.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    2.8452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4289    2.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9440    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    3.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2940    4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    4.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    3.9968    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=C2O[C@]3(CC2=C1)[C@@H](C)CC[C@@H](O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O4/c1-11-5-8-15(19)17(2,3)18(11)10-13-9-12(16(20)21-4)6-7-14(13)22-18/h6-7,9,11,15,19H,5,8,10H2,1-4H3/t11-,15+,18+/m0/s1

> <INCHI_KEY>
BGEVVKDFAMDZGO-BKGUAONASA-N

> <FORMULA>
C18H24O4

> <MOLECULAR_WEIGHT>
304.386

> <EXACT_MASS>
304.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00287431068257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethyl-3H-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate

> <JCHEM_LOGP>
3.459114701666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.630244560679738

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9605310291586813

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
83.61670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethyl-3H-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      14.534   6.851   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.200   6.081   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.866   6.851   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.866   8.391   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.533   6.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.533   4.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.199   3.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.865   4.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.865   6.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.199   6.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.401   6.557   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.495   5.311   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.401   4.065   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.725   3.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.495   2.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.185   3.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.415   5.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.185   6.645   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.415   7.978   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.725   6.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.779   8.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.031   7.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14   20                                             
CONECT   13   12    8                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₄

Average Mass

304.3860 Da

Monoisotopic Mass

304.16746 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C2O[C@]3(CC2=C1)[C@@H](C)CC[C@@H](O)C3(C)C

InChI Identifier

InChI=1S/C18H24O4/c1-11-5-8-15(19)17(2,3)18(11)10-13-9-12(16(20)21-4)6-7-14(13)22-18/h6-7,9,11,15,19H,5,8,10H2,1-4H3/t11-,15+,18+/m0/s1

InChI Key

BGEVVKDFAMDZGO-BKGUAONASA-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
Heliotropium filifolium	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

Benzofuran
Coumaran
Alkyl aryl ether
Benzenoid
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
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

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

23340106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44567192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Larghi EL, Operto MA, Torres R, Kaufman TS: Synthesis and classical pathway Complement inhibitory activity of C7-functionalized filifolinol derivatives, inspired in K-76 COOH. Eur J Med Chem. 2012 Sep;55:74-84. doi: 10.1016/j.ejmech.2012.07.003. Epub 2012 Jul 7. [PubMed:22835722 ]
Munoz MA, Urzua A, Echeverria J, Modak B, Joseph-Nathan P: Solid state structure and absolute configuration of filifolinol acetate. Nat Prod Commun. 2011 Jun;6(6):759-62. [PubMed:21815405 ]
Modak B, Salina M, Rodilla J, Torres R: Study of the chemical composition of the resinous exudate isolated from Heliotropium sclerocarpum and evaluation of the antioxidant properties of the phenolic compounds and the resin. Molecules. 2009 Nov 12;14(11):4625-33. doi: 10.3390/molecules14114625. [PubMed:19924090 ]
Larghi EL, Operto MA, Torres R, Kaufman TS: New inhibitors of the complement system inspired in K76-COOH. A SAR study of filifolinol derivatives through modifications of the C3' position. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6172-5. doi: 10.1016/j.bmcl.2009.09.007. Epub 2009 Sep 11. [PubMed:19793652 ]
Modak B, Rojas M, Torres R: Chemical analysis of the resinous exudate isolated from Heliotropium taltalense and evaluation of the antioxidant activity of the phenolics components and the resin in homogeneous and heterogeneous systems. Molecules. 2009 Jun 2;14(6):1980-9. doi: 10.3390/molecules14061980. [PubMed:19512999 ]
LOTUS database [Link]

Showing NP-Card for methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate (NP0280629)

MOL for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)

3D MOL for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)

3D SDF for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)

3D-SDF for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)

PDB for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)

3D PDB for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)

SMILES for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)

INCHI for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)

Structure for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)

3D Structure for NP0280629 (methyl (2r,3'r,6's)-3'-hydroxy-2',2',6'-trimethyl-3h-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate)