NP-MRD: Showing NP-Card for Merrillianin (NP0024426)

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Record Information

Version

2.0

Created at

2021-06-19 16:48:33 UTC

Updated at

2021-06-29 23:48:45 UTC

NP-MRD ID

NP0024426

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Merrillianin

Provided By

JEOL Database JEOL Logo

Description

Merrillianin is found in Illicium merrillianum. Merrillianin was first documented in 2009 (PMID: 19159273). Based on a literature review very few articles have been published on Merrillianin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118483D          

 41 43  0  0  0  0            999 V2000
    1.0757   -2.4381   -3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -2.1702   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -2.3299   -1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.7806   -0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9977   -2.9945   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.5882   -0.9996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3473    0.3976   -1.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.1363   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    1.7890   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    1.1375    0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5748   -0.1120    0.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6046    0.0872    2.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6439   -0.5989    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4459    3.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.4405    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.4580    0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9174   -2.5276    0.8513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2730   -1.8603    0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0698   -1.8995    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.4075    0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0612    0.5978    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -1.6303   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -2.5043   -4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -3.3887   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -2.7977    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -3.2457   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -3.8927   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.9166   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.1273   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.0225    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    1.3562    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.3928    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.1425    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -2.8846    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -3.4213    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -2.3851   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -2.8172    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.3951   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    1.5883    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.2880    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.7014    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 20  1  0  0  0  0
 16 15  1  1  0  0  0
  4  5  1  0  0  0  0
 20 18  1  0  0  0  0
  4  2  1  6  0  0  0
 11 10  1  0  0  0  0
  8  9  2  0  0  0  0
 16  4  1  0  0  0  0
 15 13  1  0  0  0  0
 12 13  1  0  0  0  0
  8 10  1  0  0  0  0
 13 14  2  0  0  0  0
 18 17  1  0  0  0  0
  8  7  1  0  0  0  0
 20 21  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  2  0  0  0  0
 20 38  1  6  0  0  0
 18 36  1  6  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 19 37  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.0757   -2.4381   -3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -2.1702   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -2.3299   -1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.7806   -0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9977   -2.9945   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.5882   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    0.3976   -1.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.1363   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    1.7890   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    1.1375    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -0.1120    0.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6046    0.0872    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.5989    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4459    3.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.4405    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.4580    0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9174   -2.5276    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -1.8603    0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0698   -1.8995    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.4075    0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0612    0.5978    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -1.6303   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -2.5043   -4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -3.3887   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -2.7977    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -3.2457   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -3.8927   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.9166   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.1273   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.0225    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    1.3562    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.3928    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.1425    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -2.8846    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -3.4213    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -2.3851   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -2.8172    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.3951   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    1.5883    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.2880    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.7014    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0
 11 12  1  1
 11 20  1  0
 16 15  1  1
  4  5  1  0
 20 18  1  0
  4  2  1  6
 11 10  1  0
  8  9  2  0
 16  4  1  0
 15 13  1  0
 12 13  1  0
  8 10  1  0
 13 14  2  0
 18 17  1  0
  8  7  1  0
 20 21  1  0
  4  6  1  0
  6  7  1  0
 17 16  1  0
  2  1  1  0
 18 19  1  0
  2  3  2  0
 20 38  1  6
 18 36  1  6
 17 34  1  0
 17 35  1  0
 10 30  1  0
 10 31  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 19 37  1  0
 12 32  1  0
 12 33  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END


  Mrv1652306192118483D          

 41 43  0  0  0  0            999 V2000
    1.0757   -2.4381   -3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -2.1702   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -2.3299   -1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.7806   -0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9977   -2.9945   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.5882   -0.9996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3473    0.3976   -1.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.1363   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    1.7890   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    1.1375    0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5748   -0.1120    0.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6046    0.0872    2.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6439   -0.5989    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4459    3.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.4405    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.4580    0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9174   -2.5276    0.8513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2730   -1.8603    0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0698   -1.8995    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.4075    0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0612    0.5978    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -1.6303   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -2.5043   -4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -3.3887   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -2.7977    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -3.2457   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -3.8927   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.9166   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.1273   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.0225    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    1.3562    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.3928    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.1425    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -2.8846    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -3.4213    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -2.3851   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -2.8172    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.3951   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    1.5883    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.2880    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.7014    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 20  1  0  0  0  0
 16 15  1  1  0  0  0
  4  5  1  0  0  0  0
 20 18  1  0  0  0  0
  4  2  1  6  0  0  0
 11 10  1  0  0  0  0
  8  9  2  0  0  0  0
 16  4  1  0  0  0  0
 15 13  1  0  0  0  0
 12 13  1  0  0  0  0
  8 10  1  0  0  0  0
 13 14  2  0  0  0  0
 18 17  1  0  0  0  0
  8  7  1  0  0  0  0
 20 21  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  2  0  0  0  0
 20 38  1  6  0  0  0
 18 36  1  6  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 19 37  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024426

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]23OC(=O)C([H])([H])[C@]2(C([H])([H])C(=O)OC([H])([H])[C@@]3(C(=O)C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-8-10(17)4-15-13(3,9(2)16)7-20-11(18)5-14(8,15)6-12(19)21-15/h8,10,17H,4-7H2,1-3H3/t8-,10-,13-,14-,15-/m1/s1

> <INCHI_KEY>
IZVMWKVZZREEBH-KJSNTGEHSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.319

> <EXACT_MASS>
296.125988364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.674200449884115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.0^{1,7}]tridecane-3,9-dione

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.1512254783333336

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.641066795637574

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.837526973598063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8698357133451387

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
70.265

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.0^{1,7}]tridecane-3,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.0757   -2.4381   -3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -2.1702   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -2.3299   -1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.7806   -0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9977   -2.9945   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.5882   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    0.3976   -1.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.1363   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    1.7890   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    1.1375    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -0.1120    0.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6046    0.0872    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.5989    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4459    3.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.4405    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.4580    0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9174   -2.5276    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -1.8603    0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0698   -1.8995    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.4075    0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0612    0.5978    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -1.6303   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -2.5043   -4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -3.3887   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -2.7977    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -3.2457   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -3.8927   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.9166   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.1273   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.0225    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    1.3562    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.3928    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.1425    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -2.8846    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -3.4213    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -2.3851   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -2.8172    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.3951   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    1.5883    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.2880    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.7014    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0
 11 12  1  1
 11 20  1  0
 16 15  1  1
  4  5  1  0
 20 18  1  0
  4  2  1  6
 11 10  1  0
  8  9  2  0
 16  4  1  0
 15 13  1  0
 12 13  1  0
  8 10  1  0
 13 14  2  0
 18 17  1  0
  8  7  1  0
 20 21  1  0
  4  6  1  0
  6  7  1  0
 17 16  1  0
  2  1  1  0
 18 19  1  0
  2  3  2  0
 20 38  1  6
 18 36  1  6
 17 34  1  0
 17 35  1  0
 10 30  1  0
 10 31  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 19 37  1  0
 12 32  1  0
 12 33  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  1 22  1  0
  1 23  1  0
  1 24  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       1.076  -2.438  -3.249  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.309  -2.170  -1.971  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.912  -2.330  -1.973  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.085  -1.781  -0.686  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.998  -2.994  -0.348  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.009  -0.588  -1.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.347   0.398  -1.812  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.315   1.136  -1.354  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.387   1.789  -2.116  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.104   1.137   0.131  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.575  -0.112   0.715  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.605   0.087   2.250  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.644  -0.599   2.694  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.207  -0.446   3.763  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.078  -1.440   1.716  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.178  -1.458   0.572  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.917  -2.528   0.851  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.273  -1.860   0.553  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.070  -1.900   1.731  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.971  -0.408   0.125  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.061   0.598   0.487  0.00  0.00           C+0
HETATM   22  H   UNK     0       1.772  -1.630  -3.476  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.368  -2.504  -4.082  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.608  -3.389  -3.175  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.646  -2.798   0.512  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.666  -3.246  -1.180  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.409  -3.893  -0.134  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.871  -0.917  -1.592  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.442  -0.127  -0.106  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.509   2.022   0.351  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.062   1.356   0.618  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.445  -0.393   2.755  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.576   1.143   2.538  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.873  -2.885   1.888  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.798  -3.421   0.232  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.826  -2.385  -0.233  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.376  -2.817   1.844  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.890  -0.395  -0.967  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.826   1.588   0.085  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.020   0.288   0.057  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.198   0.701   1.567  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   16    6                                             
CONECT    5    4   25   26   27                                             
CONECT    6    4    7   28   29                                             
CONECT    7    8    6                                                       
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10   11    8   30   31                                             
CONECT   11   16   12   20   10                                             
CONECT   12   11   13   32   33                                             
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16   13                                                       
CONECT   16   11   15    4   17                                             
CONECT   17   18   16   34   35                                             
CONECT   18   20   17   19   36                                             
CONECT   19   18   37                                                       
CONECT   20   11   18   21   38                                             
CONECT   21   20   39   40   41                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   17                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

RDKit          3D

41 43  0  0  0  0  0  0  0  0999 V2000
    1.0757   -2.4381   -3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -2.1702   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -2.3299   -1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.7806   -0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9977   -2.9945   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.5882   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    0.3976   -1.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.1363   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    1.7890   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    1.1375    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -0.1120    0.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6046    0.0872    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.5989    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4459    3.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.4405    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.4580    0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9174   -2.5276    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -1.8603    0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0698   -1.8995    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.4075    0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0612    0.5978    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -1.6303   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -2.5043   -4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -3.3887   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -2.7977    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -3.2457   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -3.8927   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.9166   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.1273   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.0225    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    1.3562    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.3928    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.1425    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -2.8846    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -3.4213    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -2.3851   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -2.8172    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.3951   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    1.5883    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.2880    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.7014    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0
 11 12  1  1
 11 20  1  0
 16 15  1  1
  4  5  1  0
 20 18  1  0
  4  2  1  6
 11 10  1  0
  8  9  2  0
 16  4  1  0
 15 13  1  0
 12 13  1  0
  8 10  1  0
 13 14  2  0
 18 17  1  0
  8  7  1  0
 20 21  1  0
  4  6  1  0
  6  7  1  0
 17 16  1  0
  2  1  1  0
 18 19  1  0
  2  3  2  0
 20 38  1  6
 18 36  1  6
 17 34  1  0
 17 35  1  0
 10 30  1  0
 10 31  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 19 37  1  0
 12 32  1  0
 12 33  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₆

Average Mass

296.3190 Da

Monoisotopic Mass

296.12599 Da

IUPAC Name

(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.0^{1,7}]tridecane-3,9-dione

Traditional Name

(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.0^{1,7}]tridecane-3,9-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]23OC(=O)C([H])([H])[C@]2(C([H])([H])C(=O)OC([H])([H])[C@@]3(C(=O)C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H20O6/c1-8-10(17)4-15-13(3,9(2)16)7-20-11(18)5-14(8,15)6-12(19)21-15/h8,10,17H,4-7H2,1-3H3/t8-,10-,13-,14-,15-/m1/s1

InChI Key

IZVMWKVZZREEBH-KJSNTGEHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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 58, 6937 (2002)

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	-0.04	ALOGPS
logP	-0.15	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70.26 m³·mol⁻¹	ChemAxon
Polarizability	28.67 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9956106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11781425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhu Q, Tang CP, Ke CQ, Wang W, Zhang HY, Ye Y: Sesquiterpenoids and phenylpropanoids from pericarps of Illicium oligandrum. J Nat Prod. 2009 Feb 27;72(2):238-42. doi: 10.1021/np8004979. [PubMed:19159273 ]
Huang, J.-M., et al. (2002). Huang, J.-M., et al, Tetrahedron 58, 6937 (2002). Tetrahedron.

Showing NP-Card for Merrillianin (NP0024426)

MOL for NP0024426 (Merrillianin)

3D MOL for NP0024426 (Merrillianin)

3D SDF for NP0024426 (Merrillianin)

3D-SDF for NP0024426 (Merrillianin)

PDB for NP0024426 (Merrillianin)

3D PDB for NP0024426 (Merrillianin)

SMILES for NP0024426 (Merrillianin)

INCHI for NP0024426 (Merrillianin)

Structure for NP0024426 (Merrillianin)

3D Structure for NP0024426 (Merrillianin)