NP-MRD: Showing NP-Card for 1-acetoxypinoresinol (NP0293094)

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Record Information

Version

2.0

Created at

2022-09-10 00:55:44 UTC

Updated at

2022-09-10 00:55:45 UTC

NP-MRD ID

NP0293094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-acetoxypinoresinol

Description

1-Acetoxypinoresinol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. 1-acetoxypinoresinol is found in Olea europaea. 1-Acetoxypinoresinol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652301212022243D          

 30 33  0  0  0  0            999 V2000
    1.3064   -4.6620    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    3.9779    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.9348    2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.0590   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -1.2287   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    0.2230   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -1.3933   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    1.7752   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.4017    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.7547   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.5918    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -3.1850    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.7051   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.3136   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -0.8166   -1.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6096    1.2837   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -0.6583    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    2.0534   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.2563    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.4881   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2041   -0.1173   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2202   -1.0593   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5573   -2.6143    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697    1.5771   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -0.8555    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    3.1343    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.9790    1.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.0161   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.6115    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.4071   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 15 10  1  6  0  0  0
 10 28  1  0  0  0  0
 11 22  1  0  0  0  0
 11 29  1  0  0  0  0
 12 23  2  0  0  0  0
 12 30  1  0  0  0  0
 20 13  1  1  0  0  0
 21 14  1  6  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 30  1  1  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8323   -3.7886    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326   -3.1135   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.7350   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -0.9152    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.4432    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    1.2555    0.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8808    2.4185    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    2.8563    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    1.6386    0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7106    1.4655   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    2.3355   -1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    2.1042   -3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    3.4214   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    1.5072    1.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5719    0.8450    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    1.5969    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    1.0508    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.3110   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2172   -0.8763   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.0807    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -2.4449   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -3.2490    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -0.5155    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    0.8036    2.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.0806    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    0.5291    0.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3911    1.0488    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    0.2713   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -1.1173   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612   -1.8482   -0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -3.3025   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -4.8418   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -3.6103    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.4208    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    1.5796    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    3.5616   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    3.3143    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.9221   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    1.2216   -3.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    2.9797   -3.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    2.5652    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    2.6732    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855    1.6355   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361   -1.8770   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -4.2976   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -2.8567   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -3.3126    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.1444    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.2976    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -1.0207    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.2724   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249    2.1292    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    0.7652   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -1.3650   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 29  2  0
 29 30  1  0
 29 28  1  0
 28 27  2  0
 27  5  1  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 26  1  0
 26 25  1  0
 25 24  1  0
 24 14  1  0
 14 15  1  0
 15 23  2  0
 23 20  1  0
 20 21  1  0
 21 22  1  0
 20 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
  4  3  1  0
 26  6  1  0
 16 15  1  0
 14  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 30 54  1  0
 28 53  1  0
 27 52  1  0
  4 34  1  0
  6 35  1  1
  8 36  1  0
  8 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 26 51  1  6
 25 49  1  0
 25 50  1  0
 14 41  1  1
 23 48  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 19 44  1  0
 17 43  1  0
 16 42  1  0
M  END


  Mrv1652301212022243D          

 30 33  0  0  0  0            999 V2000
    1.3064   -4.6620    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    3.9779    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.9348    2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.0590   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -1.2287   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    0.2230   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -1.3933   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    1.7752   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.4017    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.7547   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.5918    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -3.1850    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.7051   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.3136   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -0.8166   -1.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6096    1.2837   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -0.6583    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    2.0534   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.2563    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.4881   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2041   -0.1173   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2202   -1.0593   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5573   -2.6143    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697    1.5771   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -0.8555    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    3.1343    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.9790    1.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.0161   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.6115    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.4071   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 15 10  1  6  0  0  0
 10 28  1  0  0  0  0
 11 22  1  0  0  0  0
 11 29  1  0  0  0  0
 12 23  2  0  0  0  0
 12 30  1  0  0  0  0
 20 13  1  1  0  0  0
 21 14  1  6  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0293094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)[C@H]1OC[C@@]2(OC(C)=O)[C@@H]1CO[C@@H]2C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1

> <INCHI_KEY>
NATDFORNCKZPCI-FPHUIIFBSA-N

> <FORMULA>
C22H24O8

> <MOLECULAR_WEIGHT>
416.4212

> <EXACT_MASS>
416.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.66500175130396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.1688762666666657

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.210536917701788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608473826521905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.819292475461211

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
105.13279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-acetoxypinoresinol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       1.306  -4.662   0.439  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.491   3.978   1.284  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.445   1.935   2.739  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.711  -0.059  -1.611  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.359  -1.229  -1.128  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.073   0.223  -1.671  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.700  -1.393  -0.791  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.406   1.775  -0.164  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.216   0.402   0.595  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.097  -0.755  -2.475  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.538  -0.592   1.013  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.117  -3.185   0.654  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.868   0.705  -0.865  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.615  -0.314  -0.417  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.935  -0.817  -1.234  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.610   1.284  -0.977  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.282  -0.658   0.235  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.740   2.053  -0.221  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.536   0.256   0.945  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.414   0.488  -0.737  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.204  -0.117  -0.762  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.220  -1.059  -0.202  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.557  -2.614   1.678  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.970   1.577  -1.027  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.633  -0.856   0.541  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.284   3.134   0.487  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.146   0.979   1.968  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.018  -0.016  -2.145  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.092   0.612   0.611  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.453  -2.407  -0.267  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4    6   13                                                       
CONECT    5    7   14                                                       
CONECT    6    4   16                                                       
CONECT    7    5   17                                                       
CONECT    8   13   18                                                       
CONECT    9   14   19                                                       
CONECT   10   15   28                                                       
CONECT   11   22   29                                                       
CONECT   12    1   23   30                                                  
CONECT   13    4    8   20                                                  
CONECT   14    5    9   21                                                  
CONECT   15   10   20   22                                                  
CONECT   16    6   18   24                                                  
CONECT   17    7   19   25                                                  
CONECT   18    8   16   26                                                  
CONECT   19    9   17   27                                                  
CONECT   20   13   15   29                                                  
CONECT   21   14   22   28                                                  
CONECT   22   11   15   21   30                                             
CONECT   23   12                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26    2   18                                                       
CONECT   27    3   19                                                       
CONECT   28   10   21                                                       
CONECT   29   11   20                                                       
CONECT   30   12   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
1-Acetoxy-pinoresinol	MeSH
(1S,3AS,4R,6ar)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₄O₈

Average Mass

416.4212 Da

Monoisotopic Mass

416.14712 Da

IUPAC Name

(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate

Traditional Name

1-acetoxypinoresinol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)[C@H]1OC[C@@]2(OC(C)=O)[C@@H]1CO[C@@H]2C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1

InChI Key

NATDFORNCKZPCI-FPHUIIFBSA-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
Olea europaea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Furofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

lignan (CHEBI:582 )
Lignans (C10544 )

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	2.53	ALOGPS
logP	2.17	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.13 m³·mol⁻¹	ChemAxon
Polarizability	41.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002588

Chemspider ID

Not Available

KEGG Compound ID

C10544

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-acetoxypinoresinol (NP0293094)

MOL for NP0293094 (1-acetoxypinoresinol)

3D MOL for NP0293094 (1-acetoxypinoresinol)

3D SDF for NP0293094 (1-acetoxypinoresinol)

3D-SDF for NP0293094 (1-acetoxypinoresinol)

PDB for NP0293094 (1-acetoxypinoresinol)

3D PDB for NP0293094 (1-acetoxypinoresinol)

SMILES for NP0293094 (1-acetoxypinoresinol)

INCHI for NP0293094 (1-acetoxypinoresinol)

Structure for NP0293094 (1-acetoxypinoresinol)

3D Structure for NP0293094 (1-acetoxypinoresinol)