NP-MRD: Showing NP-Card for (+)-Acuminatin (NP0072701)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 18:00:35 UTC

Updated at

2022-04-28 18:00:35 UTC

NP-MRD ID

NP0072701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Acuminatin

Description

Acuminatin belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Acuminatin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (+)-Acuminatin is found in Epimedium pubescens, Juniperus sabina, Machilus thunbergii, Magnolia acuminata, Magnolia denudata , Magnolia ovata, Nectandra amazonum, Piper kadsura and Sesamum indicum. (+)-Acuminatin was first documented in 2002 (PMID: 12003531). Based on a literature review a significant number of articles have been published on acuminatin (PMID: 23157012) (PMID: 27452451) (PMID: 24066589) (PMID: 19658431) (PMID: 15554262) (PMID: 15256759).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.9984    1.7622    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170    0.9155    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    1.4145    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.6409   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -0.7332   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -1.4748   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -2.8623   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -3.5188   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -0.7811   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    0.5807   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    1.2937   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    1.0308   -1.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1672    1.7321   -2.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -0.2608   -1.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1456   -0.2719   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.4696    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.4737    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -0.2770    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557   -0.2753    2.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578   -0.4795    3.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -0.0776    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332    0.1154   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191    0.3189   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -0.0808   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -1.2969   -1.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    1.3340    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151    2.7965    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    1.8529   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342   -0.1522    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707    2.4994    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -1.2635    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -3.1179   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -3.4937    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -4.6018   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    2.3791   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    1.6751   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.7854   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    1.1315   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    1.7163   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.3540   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.6192    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -0.6281    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    0.4019    4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -1.4078    3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069   -0.6292    4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322   -0.6195   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0372    0.6620   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201    1.1046   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.0765   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  9  2  0
  9 25  1  0
 25 14  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  2  0
 11  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  4  5  2  0
 14 15  1  0
 15 24  2  0
 24 21  1  0
 21 22  1  0
 22 23  1  0
 21 18  2  0
 18 19  1  0
 19 20  1  0
 18 17  1  0
 17 16  2  0
  5  6  1  0
 16 15  1  0
 10  9  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 14 40  1  6
 12 36  1  1
 13 37  1  0
 13 38  1  0
 13 39  1  0
 11 35  1  0
  3 30  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 31  1  0
 24 49  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 17 42  1  0
 16 41  1  0
M  END


  Mrv1652304282220002D          

 25 27  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 10 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2O[C@H]([C@H](C)C2=CC(\C=C\C)=C1)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1

> <INCHI_KEY>
ITFKWUHXYCXXFF-XSOBDOKWSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.419

> <EXACT_MASS>
340.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.558247830289694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.654999336

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306505210467203

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
99.33460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acuminatin

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.710   4.177   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.400   0.175   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.940   0.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.591  -0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21                                                            
CONECT   23    2   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
(+)-Acuminatin	ChEBI

Chemical Formula

C₂₁H₂₄O₄

Average Mass

340.4190 Da

Monoisotopic Mass

340.16746 Da

IUPAC Name

(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran

Traditional Name

acuminatin

CAS Registry Number

Not Available

SMILES

COC1=C2O[C@H]([C@H](C)C2=CC(\C=C\C)=C1)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1

InChI Key

ITFKWUHXYCXXFF-XSOBDOKWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Epimedium pubescens	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633
Machilus thunbergii	LOTUS Database	35616633
Magnolia accuminata	Plant	KNApSAcK
Magnolia denudata	Plant	KNApSAcK
Magnolia ovata	LOTUS Database	35616633
Nectandra amazonum	LOTUS Database	35616633
Piper kadsura	LOTUS Database	35616633
Sesamum indicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Dimethoxybenzene
O-dimethoxybenzene
Benzofuran
Coumaran
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	5.03	ALOGPS
logP	4.65	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.33 m³·mol⁻¹	ChemAxon
Polarizability	38.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00032698

Chemspider ID

4945272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441048

PDB ID

Not Available

ChEBI ID

132649

Good Scents ID

Not Available

References

General References

Roy SC, Rana KK, Guin C: Short and stereoselective total synthesis of furano lignans (+/-)-dihydrosesamin, (+/-)-lariciresinol dimethyl ether, (+/-)-acuminatin methyl ether, (+/-)-sanshodiol methyl ether, (+/-)-lariciresinol, (+/-)-acuminatin, and (+/-)-lariciresinol monomethyl ether and furofuran lignans (+/-)-sesamin, (+/-)-eudesmin, (+/-)-piperitol methyl ether, (+/-)-pinoresinol, (+/-)-piperitol, and (+/-)-pinoresinol monomethyl ether by radical cyclization of epoxides using a transition-metal radical source. J Org Chem. 2002 May 17;67(10):3242-8. doi: 10.1021/jo010857u. [PubMed:12003531 ]
Barros LF, Ehrenfried CA, Riva D, Barison A, de Mello-Silva R, Stefanello ME: Essential oil and other constituents from Magnolia ovata fruit. Nat Prod Commun. 2012 Oct;7(10):1365-7. [PubMed:23157012 ]
Ding DD, Wang YH, Chen YH, Mei RQ, Yang J, Luo JF, Li Y, Long CL, Kong Y: Amides and neolignans from the aerial parts of Piper bonii. Phytochemistry. 2016 Sep;129:36-44. doi: 10.1016/j.phytochem.2016.07.004. Epub 2016 Jul 21. [PubMed:27452451 ]
Zhang HF, Yan LH, Zhang QW, Wang ZM: [Flavonoids from leaves of Epimedium pubescens]. Zhongguo Zhong Yao Za Zhi. 2013 Jun;38(12):1942-6. [PubMed:24066589 ]
Barros LF, Barison A, Salvador MJ, de Mello-Silva R, Cabral EC, Eberlin MN, Stefanello ME: Constituents of the leaves of Magnolia ovata. J Nat Prod. 2009 Aug;72(8):1529-32. doi: 10.1021/np900203y. [PubMed:19658431 ]
Lee JS, Kim J, Yu YU, Kim YC: Inhibition of phospholipase Cgamma1 and cancer cell proliferation by lignans and flavans from Machilus thunbergii. Arch Pharm Res. 2004 Oct;27(10):1043-7. doi: 10.1007/BF02975429. [PubMed:15554262 ]
Li G, Lee CS, Woo MH, Lee SH, Chang HW, Son JK: Lignans from the bark of Machilus thunbergii and their DNA topoisomerases I and II inhibition and cytotoxicity. Biol Pharm Bull. 2004 Jul;27(7):1147-50. doi: 10.1248/bpb.27.1147. [PubMed:15256759 ]

Showing NP-Card for (+)-Acuminatin (NP0072701)

MOL for NP0072701 ((+)-Acuminatin)

3D MOL for NP0072701 ((+)-Acuminatin)

3D SDF for NP0072701 ((+)-Acuminatin)

3D-SDF for NP0072701 ((+)-Acuminatin)

PDB for NP0072701 ((+)-Acuminatin)

3D PDB for NP0072701 ((+)-Acuminatin)

SMILES for NP0072701 ((+)-Acuminatin)

INCHI for NP0072701 ((+)-Acuminatin)

Structure for NP0072701 ((+)-Acuminatin)

3D Structure for NP0072701 ((+)-Acuminatin)