NP-MRD: Showing NP-Card for 14-O-methylmerrilactone C (NP0025378)

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Record Information

Version

2.0

Created at

2021-06-19 17:30:54 UTC

Updated at

2021-06-29 23:50:18 UTC

NP-MRD ID

NP0025378

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-O-methylmerrilactone C

Provided By

JEOL Database JEOL Logo

Description

14-O-methylmerrilactone C is found in Illicium merrillianum. 14-O-methylmerrilactone C was first documented in 2001 (Huang, J.-M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

 50 53  0  0  0  0            999 V2000
    1.7843    1.2225   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    1.1288   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.5218    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    1.2986    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.1065    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.4934    3.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    0.3359    2.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0299    0.9659    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.1746    2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6189   -1.5700    2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.8942    3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -2.1125    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -2.0073    4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.8827    1.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0327   -2.2475    2.4009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5860   -3.3229    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -3.7377    1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -3.8235    0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -3.2309    1.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5989   -4.2599    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.8852   -0.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3433   -1.6801   -0.7457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8533   -0.9036    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2407   -0.6349    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.4193    0.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8796    1.6862    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.8727   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    1.6591   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.2299   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -0.4462    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    2.0584    3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.7455    4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    0.6051    2.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -1.3947    3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -1.2080    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -2.3288    3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -2.9622    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -2.6842    3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -1.4200    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -5.2500    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -4.3614    2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -4.0247    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -2.6271   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -3.7054   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -2.0379   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -1.0877   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -0.2586   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.7480    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.6015    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.7008   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  1  0  0  0
  7 25  1  0  0  0  0
 19 20  1  1  0  0  0
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  5  6  2  0  0  0  0
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 19 14  1  0  0  0  0
 23 25  1  0  0  0  0
  7  9  1  0  0  0  0
 25  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
  5  7  1  0  0  0  0
 16 17  2  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  6  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 11 13  2  0  0  0  0
  7  8  1  1  0  0  0
  2  1  1  0  0  0  0
 19 18  1  0  0  0  0
  9 34  1  1  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
  3 30  1  6  0  0  0
 24 47  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.7843    1.2225   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    1.1288   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.5218    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    1.2986    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.1065    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.4934    3.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    0.3359    2.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0299    0.9659    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.1746    2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6189   -1.5700    2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.8942    3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -2.1125    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -2.0073    4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.8827    1.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0327   -2.2475    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -3.3229    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -3.7377    1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -3.8235    0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -3.2309    1.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5989   -4.2599    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.8852   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.6801   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -0.9036    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2407   -0.6349    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.4193    0.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8796    1.6862    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.8727   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    1.6591   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.2299   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -0.4462    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    2.0584    3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.7455    4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8818    1.7480    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0049    1.7008   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 25 26  1  1
  7 25  1  0
 19 20  1  1
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M  END


  Mrv1652306192119303D          

 50 53  0  0  0  0            999 V2000
    1.7843    1.2225   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    1.1288   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.5218    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    1.2986    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.1065    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7408   -1.1746    2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8040   -2.1125    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -2.0073    4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.8827    1.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0327   -2.2475    2.4009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5860   -3.3229    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4577   -4.0247    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -2.6271   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7235   -1.0877   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -0.2586   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.7480    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.6015    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.7008   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  1  0  0  0
  7 25  1  0  0  0  0
 19 20  1  1  0  0  0
  9 14  1  0  0  0  0
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 23 14  1  0  0  0  0
  5  6  2  0  0  0  0
  3  2  1  0  0  0  0
 19 14  1  0  0  0  0
 23 25  1  0  0  0  0
  7  9  1  0  0  0  0
 25  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
  5  7  1  0  0  0  0
 16 17  2  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  6  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 11 13  2  0  0  0  0
  7  8  1  1  0  0  0
  2  1  1  0  0  0  0
 19 18  1  0  0  0  0
  9 34  1  1  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
  3 30  1  6  0  0  0
 24 47  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025378

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])C([H])([H])[C@@]3(OC(=O)C([H])([H])[C@]13[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C(=O)O[C@]([H])(OC([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O8/c1-9(19)24-11-15(3)12(21)25-13(23-5)16(15,4)18(22)7-6-14(2)17(11,18)8-10(20)26-14/h11,13,22H,6-8H2,1-5H3/t11-,13-,14-,15-,16+,17+,18-/m0/s1

> <INCHI_KEY>
GNYSLQWVMYNWSW-MUDOUTQQSA-N

> <FORMULA>
C18H24O8

> <MOLECULAR_WEIGHT>
368.382

> <EXACT_MASS>
368.147117733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31799072880447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.0^{1,11}.0^{3,7}]tetradecan-2-yl acetate

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.30759208599999993

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.649811571027914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.38937241883239

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
84.0193

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.0^{1,11}.0^{3,7}]tetradecan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.7843    1.2225   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    1.1288   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.5218    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    1.2986    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.1065    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.4934    3.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    0.3359    2.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0299    0.9659    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.1746    2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6189   -1.5700    2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.8942    3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -2.1125    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -2.0073    4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.8827    1.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0327   -2.2475    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -3.3229    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -3.7377    1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -3.8235    0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -3.2309    1.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5989   -4.2599    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.8852   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.6801   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -0.9036    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2407   -0.6349    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.4193    0.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8796    1.6862    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.8727   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    1.6591   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.2299   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -0.4462    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    2.0584    3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.7455    4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    0.6051    2.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -1.3947    3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -1.2080    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -2.3288    3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -2.9622    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -2.6842    3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -1.4200    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -5.2500    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -4.3614    2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -4.0247    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -2.6271   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -3.7054   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -2.0379   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -1.0877   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -0.2586   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.7480    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.6015    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.7008   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 25 26  1  1
  7 25  1  0
 19 20  1  1
  9 14  1  0
  9 10  1  0
 23 14  1  0
  5  6  2  0
  3  2  1  0
 19 14  1  0
 23 25  1  0
  7  9  1  0
 25  3  1  0
  3  4  1  0
  4  5  1  0
 14 15  1  1
 15 16  1  0
 16 18  1  0
  5  7  1  0
 16 17  2  0
 19 21  1  0
 10 11  1  0
 23 24  1  6
 11 12  1  0
 21 22  1  0
 11 13  2  0
  7  8  1  1
  2  1  1  0
 19 18  1  0
  9 34  1  1
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
  3 30  1  6
 24 47  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 15 38  1  0
 15 39  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.784   1.222  -1.355  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.444   1.129  -0.891  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.356   0.522   0.395  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.004   1.299   1.397  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.367   1.107   2.585  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.809   1.493   3.654  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.920   0.336   2.388  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.030   0.966   3.233  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.741  -1.175   2.690  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.619  -1.570   2.426  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.384  -1.894   3.514  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.804  -2.112   3.091  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.972  -2.007   4.657  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.710  -1.883   1.715  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.033  -2.248   2.401  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.586  -3.323   1.516  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.732  -3.738   1.526  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.595  -3.824   0.724  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.330  -3.231   1.086  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.599  -4.260   1.940  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.585  -2.885  -0.199  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.343  -1.680  -0.746  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.853  -0.904   0.484  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.241  -0.635   0.278  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.111   0.419   0.858  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.880   1.686   0.405  0.00  0.00           C+0
HETATM   27  H   UNK     0       2.376   1.873  -0.705  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.769   1.659  -2.358  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.241   0.230  -1.416  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.860  -0.446   0.343  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.035   2.058   3.143  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.880   0.746   4.296  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.023   0.605   2.955  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.014  -1.395   3.727  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.191  -1.208   2.614  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.415  -2.329   3.972  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.861  -2.962   2.406  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.872  -2.684   3.393  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.739  -1.420   2.481  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.651  -5.250   1.472  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.063  -4.361   2.927  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.458  -4.025   2.076  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.460  -2.627  -0.001  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.602  -3.705  -0.925  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.187  -2.038  -1.351  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.724  -1.088  -1.422  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.365  -0.259  -0.613  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.882   1.748   0.842  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.348   2.602   0.691  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.005   1.701  -0.683  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    2   25    4   30                                             
CONECT    4    3    5                                                       
CONECT    5    6    4    7                                                  
CONECT    6    5                                                            
CONECT    7   25    9    5    8                                             
CONECT    8    7   31   32   33                                             
CONECT    9   14   10    7   34                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   35   36   37                                             
CONECT   13   11                                                            
CONECT   14    9   23   19   15                                             
CONECT   15   14   16   38   39                                             
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   20   14   21   18                                             
CONECT   20   19   40   41   42                                             
CONECT   21   19   22   43   44                                             
CONECT   22   23   21   45   46                                             
CONECT   23   22   14   25   24                                             
CONECT   24   23   47                                                       
CONECT   25   26    7   23    3                                             
CONECT   26   25   48   49   50                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
    1.7843    1.2225   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    1.1288   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.5218    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    1.2986    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.1065    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.4934    3.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    0.3359    2.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0299    0.9659    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -1.1746    2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6189   -1.5700    2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.8942    3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -2.1125    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -2.0073    4.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.8827    1.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0327   -2.2475    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -3.3229    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -3.7377    1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -3.8235    0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -3.2309    1.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5989   -4.2599    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.8852   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.6801   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -0.9036    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2407   -0.6349    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.4193    0.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8796    1.6862    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.8727   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    1.6591   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.2299   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -0.4462    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    2.0584    3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.7455    4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    0.6051    2.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -1.3947    3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -1.2080    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -2.3288    3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -2.9622    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -2.6842    3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -1.4200    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -5.2500    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -4.3614    2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -4.0247    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -2.6271   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -3.7054   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -2.0379   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -1.0877   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -0.2586   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.7480    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.6015    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.7008   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 25 26  1  1
  7 25  1  0
 19 20  1  1
  9 14  1  0
  9 10  1  0
 23 14  1  0
  5  6  2  0
  3  2  1  0
 19 14  1  0
 23 25  1  0
  7  9  1  0
 25  3  1  0
  3  4  1  0
  4  5  1  0
 14 15  1  1
 15 16  1  0
 16 18  1  0
  5  7  1  0
 16 17  2  0
 19 21  1  0
 10 11  1  0
 23 24  1  6
 11 12  1  0
 21 22  1  0
 11 13  2  0
  7  8  1  1
  2  1  1  0
 19 18  1  0
  9 34  1  1
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
  3 30  1  6
 24 47  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 15 38  1  0
 15 39  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₈

Average Mass

368.3820 Da

Monoisotopic Mass

368.14712 Da

IUPAC Name

(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.0^{1,11}.0^{3,7}]tetradecan-2-yl acetate

Traditional Name

(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.0^{1,11}.0^{3,7}]tetradecan-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])C([H])([H])[C@@]3(OC(=O)C([H])([H])[C@]13[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C(=O)O[C@]([H])(OC([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H24O8/c1-9(19)24-11-15(3)12(21)25-13(23-5)16(15,4)18(22)7-6-14(2)17(11,18)8-10(20)26-14/h11,13,22H,6-8H2,1-5H3/t11-,13-,14-,15-,16+,17+,18-/m0/s1

InChI Key

GNYSLQWVMYNWSW-MUDOUTQQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Illicium merrillianum	JEOL database	Huang, J.-M., et al, Tetrahedron 57, 4691 (2001)

Chemical Taxonomy

Classification

Not classified

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	1.01	ALOGPS
logP	0.31	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.02 m³·mol⁻¹	ChemAxon
Polarizability	35.32 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	No	ChemAxon

External Links

Not Available

References

General References

Huang, J.-M., et al. (2001). Huang, J.-M., et al, Tetrahedron 57, 4691 (2001). Tetrahedron.

Showing NP-Card for 14-O-methylmerrilactone C (NP0025378)

MOL for NP0025378 (14-O-methylmerrilactone C)

3D MOL for NP0025378 (14-O-methylmerrilactone C)

3D SDF for NP0025378 (14-O-methylmerrilactone C)

3D-SDF for NP0025378 (14-O-methylmerrilactone C)

PDB for NP0025378 (14-O-methylmerrilactone C)

3D PDB for NP0025378 (14-O-methylmerrilactone C)

SMILES for NP0025378 (14-O-methylmerrilactone C)

INCHI for NP0025378 (14-O-methylmerrilactone C)

Structure for NP0025378 (14-O-methylmerrilactone C)

3D Structure for NP0025378 (14-O-methylmerrilactone C)