NP-MRD: Showing NP-Card for (4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate (NP0286315)

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Record Information

Version

2.0

Created at

2022-09-09 14:50:15 UTC

Updated at

2022-09-09 14:50:15 UTC

NP-MRD ID

NP0286315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate

Description

1-O-Acetylbritannilactone, also known as inulicin, belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate is found in Pentanema britannicum. (4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate was first documented in 2018 (PMID: 29379131). Based on a literature review a small amount of articles have been published on 1-O-Acetylbritannilactone (PMID: 34315042) (PMID: 35664604) (PMID: 32296568) (PMID: 31064136).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.8211    2.2247    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    1.3607    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705    0.6821    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323    0.8438    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478   -0.1943   -0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -0.1770   -0.8105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2830   -1.5361   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -1.3704   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -2.2370   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.4144   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2291   -0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4855    1.2204   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.3943    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -0.1123    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.2561    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.0247    0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -0.0060    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771    0.2966    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -0.3001    2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.4293    0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1812   -0.3528    1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.8890   -0.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5872    2.4851    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.6866    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    0.0658   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051   -2.1540   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -2.0184    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225   -3.0490   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -1.7019   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -2.7569   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.8584   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.2986   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    1.5812   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    1.8635   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    0.3301    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.3940    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.9370   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -0.8395   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -1.3435    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.3979    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    1.2843    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144   -0.4767    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    0.3602   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    1.3014    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -0.1408    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    1.7501   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2 22  1  0
 22 20  1  0
 20 21  1  0
 20 10  1  0
 22  6  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 11 31  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
  7 26  1  0
  7 27  1  0
  6 25  1  6
  1 23  1  0
  1 24  1  0
 22 46  1  6
 20 44  1  1
 21 45  1  0
M  END


  Mrv1652309092216502D          

 22 23  0  0  1  0            999 V2000
   -0.3340   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22  2  1  6  0  0  0
  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CCCOC(C)=O)C1=C(C)C[C@H]2OC(=O)C(=C)[C@H]2[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16-/m0/s1

> <INCHI_KEY>
QKUFZFLZBUSEHN-CIGJXOAISA-N

> <FORMULA>
C17H24O5

> <MOLECULAR_WEIGHT>
308.374

> <EXACT_MASS>
308.162373873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.759622518924985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-[(3aS,4R,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate

> <JCHEM_LOGP>
1.6798237283333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.168899958111584

> <JCHEM_PKA_STRONGEST_BASIC>
-3.162323158321991

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
81.42830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(3aS,4R,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate

> <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      -0.623  -0.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.654   0.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.185   0.643   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.955  -0.691   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.812   2.050   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
Inulicin	MeSH

Chemical Formula

C₁₇H₂₄O₅

Average Mass

308.3740 Da

Monoisotopic Mass

308.16237 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H](CCCOC(C)=O)C1=C(C)C[C@H]2OC(=O)C(=C)[C@H]2[C@H]1O

InChI Identifier

InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16-/m0/s1

InChI Key

QKUFZFLZBUSEHN-CIGJXOAISA-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
Pentanema britannicum	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
Sesquiterpenoid
Benzofuran
Dicarboxylic acid or derivatives
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041255

Chemspider ID

8239411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10063871

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang JJ, Wang MR, Dong S, Huang LF, He QR, Gao JM: 1,10-Seco-Eudesmane sesquiterpenoids as a new type of anti-neuroinflammatory agents by suppressing TLR4/NF-kappaB/MAPK pathways. Eur J Med Chem. 2021 Jul 21;224:113713. doi: 10.1016/j.ejmech.2021.113713. [PubMed:34315042 ]
Xie LY, Yang Z, Wang Y, Hu JN, Lu YW, Zhang H, Jiang S, Li W: 1-O-Actylbritannilactone Ameliorates Alcohol-Induced Hepatotoxicity through Regulation of ROS/Akt/NF-kappaB-Mediated Apoptosis and Inflammation. ACS Omega. 2022 May 16;7(21):18122-18130. doi: 10.1021/acsomega.2c01681. eCollection 2022 May 31. [PubMed:35664604 ]
Kim HY, Bae WY, Yu HS, Chang KH, Hong YH, Lee NK, Paik HD: Inula britannica fermented with probiotic Weissella cibaria D30 exhibited anti-inflammatory effect and increased viability in RAW 264.7 cells. Food Sci Biotechnol. 2019 Oct 15;29(4):569-578. doi: 10.1007/s10068-019-00690-w. eCollection 2020 Apr. [PubMed:32296568 ]
Tavares WR, Seca AML: Inula L. Secondary Metabolites against Oxidative Stress-Related Human Diseases. Antioxidants (Basel). 2019 May 6;8(5):122. doi: 10.3390/antiox8050122. [PubMed:31064136 ]
Tang JJ, He QR, Dong S, Guo X, Wang YG, Lei BL, Tian JM, Gao JM: Diversity Modification and Structure-Activity Relationships of Two Natural Products 1beta-hydroxy Alantolactone and Ivangustin as Potent Cytotoxic Agents. Sci Rep. 2018 Jan 29;8(1):1722. doi: 10.1038/s41598-018-20192-9. [PubMed:29379131 ]
LOTUS database [Link]

Showing NP-Card for (4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate (NP0286315)

MOL for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)

3D MOL for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)

3D SDF for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)

3D-SDF for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)

PDB for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)

3D PDB for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)

SMILES for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)

INCHI for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)

Structure for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)

3D Structure for NP0286315 ((4s)-4-[(3as,4r,7ar)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate)