NP-MRD: Showing NP-Card for 9-O-Acetyl-fargesol (NP0139744)

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Record Information

Version

2.0

Created at

2022-06-29 20:08:30 UTC

Updated at

2022-06-29 20:08:30 UTC

NP-MRD ID

NP0139744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-O-Acetyl-fargesol

Description

9-O-Acetyl-fargesol belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. 9-O-Acetyl-fargesol is found in Magnolia praecocissima. Based on a literature review very few articles have been published on 9-O-Acetyl-fargesol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222082D          

 32 34  0  0  1  0            999 V2000
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  6  0  0  0
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -6.0920   -1.5721    4.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -1.6360    2.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -1.0560    2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.3976    2.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.1759    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.0793    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    0.6869    0.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4139    1.9440    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -0.2892   -0.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1046   -0.6764    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -1.1813    1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -0.9998   -0.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9519   -0.7239   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -1.3852   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -1.1303   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -0.2400   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321   -0.0212   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567   -0.7284   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102    0.4188    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.3197    0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    1.9940    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    0.1694    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.1286   -0.7091 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6093    0.1411   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    1.0414   -2.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.4154   -2.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    3.3765   -2.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    2.8474   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.5770    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -1.1526    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -1.8121    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -1.8943   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -2.0820    4.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -0.4897    4.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -1.9863    4.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -0.3363    3.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    0.6684    2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    0.8421   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    2.5804    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.2427   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    0.3128    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -1.3103    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -1.9066   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.0995   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -1.6614   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215   -0.4778   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -0.5524   -3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957   -1.8417   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    2.6303    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    1.2126    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    2.6288    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    0.6763    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    1.0837   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.5298   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.8725   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    2.8752   -3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    3.8880   -3.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    4.1594   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -0.6764   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367   -2.5532   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -2.3406   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.9235   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 30  2  0
 30 31  1  0
 31 32  1  0
 30 29  1  0
 29  6  2  0
  6  5  1  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 12 13  1  0
 13 22  2  0
 22 19  1  0
 19 20  1  0
 20 21  1  0
 19 16  2  0
 16 17  1  0
 17 18  1  0
 16 15  1  0
 15 14  2  0
  4  3  1  0
 23  9  1  0
 14 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
 29 59  1  0
  5 37  1  0
  4 36  1  0
  7 38  1  6
  8 39  1  0
  9 40  1  6
 10 41  1  0
 10 42  1  0
 12 43  1  6
 23 53  1  1
 24 54  1  0
 24 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 22 52  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 15 45  1  0
 14 44  1  0
M  END


  Mrv1652306292222082D          

 32 34  0  0  1  0            999 V2000
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0139744

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O8/c1-14(25)31-13-18-17(23(26)15-6-8-19(27-2)21(10-15)29-4)12-32-24(18)16-7-9-20(28-3)22(11-16)30-5/h6-11,17-18,23-24,26H,12-13H2,1-5H3/t17-,18+,23-,24-/m1/s1

> <INCHI_KEY>
NKLSPZQYPWFUIO-GRJZNYKUSA-N

> <FORMULA>
C24H30O8

> <MOLECULAR_WEIGHT>
446.496

> <EXACT_MASS>
446.194067926

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85332763460812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]oxolan-3-yl]methyl acetate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.8489694973333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.092153986427665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1958918463365382

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
116.72639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]oxolan-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       1.134   2.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.468   1.425   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.802   2.195   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.468  -0.115   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.053  -3.885   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.518  -3.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.838  -1.903   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.303  -1.427   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.623   0.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.662  -4.439   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.127  -3.963   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.657  -3.885   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.121  -3.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.266  -4.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.946  -5.946   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.481  -6.422   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.337  -5.391   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.090  -6.976   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.555  -6.500   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.731  -3.963   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.875  -4.994   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.833  -1.348   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20                                                       
CONECT   20   19                                                            
CONECT   21    7   22   32                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30                                                            
CONECT   32   21                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₈

Average Mass

446.4960 Da

Monoisotopic Mass

446.19407 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H30O8/c1-14(25)31-13-18-17(23(26)15-6-8-19(27-2)21(10-15)29-4)12-32-24(18)16-7-9-20(28-3)22(11-16)30-5/h6-11,17-18,23-24,26H,12-13H2,1-5H3/t17-,18+,23-,24-/m1/s1

InChI Key

NKLSPZQYPWFUIO-GRJZNYKUSA-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
Magnolia praecocissima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

71041973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102021577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 9-O-Acetyl-fargesol (NP0139744)

MOL for NP0139744 (9-O-Acetyl-fargesol)

3D MOL for NP0139744 (9-O-Acetyl-fargesol)

3D SDF for NP0139744 (9-O-Acetyl-fargesol)

3D-SDF for NP0139744 (9-O-Acetyl-fargesol)

PDB for NP0139744 (9-O-Acetyl-fargesol)

3D PDB for NP0139744 (9-O-Acetyl-fargesol)

SMILES for NP0139744 (9-O-Acetyl-fargesol)

INCHI for NP0139744 (9-O-Acetyl-fargesol)

Structure for NP0139744 (9-O-Acetyl-fargesol)

3D Structure for NP0139744 (9-O-Acetyl-fargesol)