NP-MRD: Showing NP-Card for kuguacin E (NP0025319)

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Record Information

Version

2.0

Created at

2021-06-19 17:28:22 UTC

Updated at

2021-06-29 23:50:12 UTC

NP-MRD ID

NP0025319

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kuguacin E

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3264666 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. kuguacin E is found in Momordica charantia. kuguacin E was first documented in 2008 (Chen, J., et al.). Based on a literature review very few articles have been published on CHEMBL3264666.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119283D          

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M  END

     RDKit          3D

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 23 58  1  0
 23 59  1  0
 23 60  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  6 40  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
  4 35  1  0
  4 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 18 52  1  0
 18 53  1  0
M  END


  Mrv1652306192119283D          

 73 77  0  0  0  0            999 V2000
   -0.9230   -3.6936   -5.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -2.6703   -4.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -2.9055   -2.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -1.3763   -4.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1322   -0.2257   -3.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2136   -0.6076   -2.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    0.2538   -2.9413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2571    0.6728   -4.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1058    1.8073   -3.3883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7388    1.7921   -1.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5877    0.6365   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    3.1188   -1.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4015    3.6020   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    3.9228   -2.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    3.6103    0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3784    3.6180    1.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5960    4.8393    1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    4.5775    0.8345 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3401    3.1113    0.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1038    2.5358    0.3171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3316    1.2821   -0.5492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8093    1.4843   -1.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6547    2.6204   -2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.5134    1.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6099    2.2596    2.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5595    2.1997    3.9400 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4564    3.4325    3.9961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6405    4.5805    4.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    3.5850    2.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3182    2.4084    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    4.8874    2.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -3.2736   -5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -3.9850   -5.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -4.5798   -4.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -1.0339   -5.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -1.6340   -5.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.6032   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.1511   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583    0.2831   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -1.2341   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.5991   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.0328   -4.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -0.1855   -4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    2.7649   -3.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    1.6425   -3.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -0.2321   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.9573   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2549   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    3.9121   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336    4.5089    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529    2.7273    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    4.7476    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    5.3115    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    2.3186    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    3.3214   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    0.4115   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.0769   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    2.7683   -3.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    2.3848   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    3.5930   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    1.5716    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    3.0321    2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    1.3133    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.2821    3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    2.1412    4.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    3.3411    4.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    4.9857    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    2.2718    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.4619    2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    2.5877    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    4.8896    3.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    4.9914    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    5.7842    2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7  8  1  0  0  0  0
 27 29  1  0  0  0  0
 19 24  1  0  0  0  0
 19 12  1  0  0  0  0
 22 23  1  6  0  0  0
 29 16  1  0  0  0  0
  7  5  1  0  0  0  0
 24 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 24  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  6  0  0  0
 19 20  1  6  0  0  0
 29 31  1  0  0  0  0
 12 10  1  0  0  0  0
 13 14  2  0  0  0  0
 22 21  1  0  0  0  0
 10 11  1  1  0  0  0
 21 20  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
  4  2  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 22 10  1  0  0  0  0
 19 18  1  0  0  0  0
 16 15  1  0  0  0  0
  2  3  2  0  0  0  0
 15 13  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 24 61  1  6  0  0  0
 12 49  1  6  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 27 66  1  1  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  7 41  1  1  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
  5 37  1  6  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
 28 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025319

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(OC([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C(=O)C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16-,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
FGMDCYOFHYPQLK-BDLUGEFISA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.404291041292545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadecan-3-one

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.982391272

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.294306693963982

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.628752723231312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960224898010824

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
120.20519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
   -0.9230   -3.6936   -5.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -2.6703   -4.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -2.9055   -2.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -1.3763   -4.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -0.2257   -3.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2136   -0.6076   -2.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    0.2538   -2.9413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2571    0.6728   -4.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    1.8073   -3.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.7921   -1.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5877    0.6365   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    3.1188   -1.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4015    3.6020   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    3.9228   -2.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    3.6103    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    3.6180    1.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5960    4.8393    1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    4.5775    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    3.1113    0.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1038    2.5358    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    1.2821   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    1.4843   -1.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6547    2.6204   -2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.5134    1.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6099    2.2596    2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    2.1997    3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    3.4325    3.9961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6405    4.5805    4.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    3.5850    2.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3182    2.4084    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    4.8874    2.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -3.2736   -5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5203   -4.5798   -4.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -1.0339   -5.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -1.6340   -5.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.6032   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.1511   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583    0.2831   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -1.2341   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.5991   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.0328   -4.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -0.1855   -4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    2.7649   -3.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    1.6425   -3.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -0.2321   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.9573   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2549   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    3.9121   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336    4.5089    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529    2.7273    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    4.7476    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    5.3115    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    2.3186    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    3.3214   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    0.4115   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.0769   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    2.7683   -3.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    2.3848   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    3.5930   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    1.5716    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    3.0321    2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    1.3133    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.2821    3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    2.1412    4.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    3.3411    4.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    4.9857    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    2.2718    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.4619    2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    2.5877    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    4.8896    3.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    4.9914    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    5.7842    2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 10  9  1  0
  9  8  1  0
  7 22  1  0
  7  8  1  0
 27 29  1  0
 19 24  1  0
 19 12  1  0
 22 23  1  6
 29 16  1  0
  7  5  1  0
 24 16  1  0
  5  6  1  0
 25 24  1  0
 27 28  1  0
 29 30  1  6
 19 20  1  6
 29 31  1  0
 12 10  1  0
 13 14  2  0
 22 21  1  0
 10 11  1  1
 21 20  1  0
  5  4  1  0
 25 26  1  0
  4  2  1  0
 26 27  1  0
  2  1  1  0
 22 10  1  0
 19 18  1  0
 16 15  1  0
  2  3  2  0
 15 13  1  0
 16 17  1  1
 18 17  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 15 50  1  0
 15 51  1  0
 24 61  1  6
 12 49  1  6
 21 56  1  0
 21 57  1  0
 20 54  1  0
 20 55  1  0
 27 66  1  1
  9 44  1  0
  9 45  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  6 40  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
  4 35  1  0
  4 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 18 52  1  0
 18 53  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      -0.923  -3.694  -5.096  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.329  -2.670  -4.066  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.203  -2.906  -2.866  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.918  -1.376  -4.612  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.132  -0.226  -3.599  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.214  -0.608  -2.583  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.807   0.254  -2.941  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.257   0.673  -4.005  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.106   1.807  -3.388  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.739   1.792  -1.893  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.588   0.637  -1.272  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.959   3.119  -1.110  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.401   3.602  -1.135  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.936   3.923  -2.201  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.209   3.610   0.138  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.378   3.618   1.437  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.596   4.839   1.446  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.316   4.577   0.835  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.340   3.111   0.333  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.104   2.536   0.317  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.332   1.282  -0.549  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.809   1.484  -1.983  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.655   2.620  -2.648  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.304   2.513   1.395  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.610   2.260   2.754  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.560   2.200   3.940  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.456   3.433   3.996  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.641   4.580   4.235  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.311   3.585   2.708  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.318   2.408   2.646  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.143   4.887   2.832  0.00  0.00           C+0
HETATM   32  H   UNK     0      -0.151  -3.274  -5.745  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.796  -3.985  -5.686  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.520  -4.580  -4.598  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.263  -1.034  -5.421  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.879  -1.634  -5.075  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.541   0.603  -4.192  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.034  -1.151  -3.064  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.658   0.283  -2.132  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.818  -1.234  -1.779  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.412  -0.599  -2.378  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.204   1.033  -4.932  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.887  -0.186  -4.266  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.849   2.765  -3.856  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.173   1.643  -3.573  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.677  -0.232  -1.933  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.618   0.957  -1.088  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.178   0.255  -0.337  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.443   3.912  -1.668  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.834   4.509   0.088  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.853   2.727   0.086  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.450   4.748   1.598  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.148   5.311   0.040  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.467   2.319   1.326  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.784   3.321  -0.037  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.875   0.412  -0.070  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.406   1.077  -0.553  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.413   2.768  -3.705  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.724   2.385  -2.599  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.538   3.593  -2.166  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.762   1.572   1.097  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.136   3.032   2.971  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.057   1.313   2.701  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.155   1.282   3.896  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.960   2.141   4.857  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.112   3.341   4.870  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.431   4.986   3.370  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.822   2.272   3.610  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.834   1.462   2.387  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.106   2.588   1.907  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.722   4.890   3.763  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.859   4.991   2.011  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.515   5.784   2.837  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   35   36                                             
CONECT    5    7    6    4   37                                             
CONECT    6    5   38   39   40                                             
CONECT    7   22    8    5   41                                             
CONECT    8    9    7   42   43                                             
CONECT    9   10    8   44   45                                             
CONECT   10    9   12   11   22                                             
CONECT   11   10   46   47   48                                             
CONECT   12   13   19   10   49                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   16   13   50   51                                             
CONECT   16   29   24   15   17                                             
CONECT   17   16   18                                                       
CONECT   18   19   17   52   53                                             
CONECT   19   24   12   20   18                                             
CONECT   20   19   21   54   55                                             
CONECT   21   22   20   56   57                                             
CONECT   22    7   23   21   10                                             
CONECT   23   22   58   59   60                                             
CONECT   24   19   16   25   61                                             
CONECT   25   24   26   62   63                                             
CONECT   26   25   27   64   65                                             
CONECT   27   29   28   26   66                                             
CONECT   28   27   67                                                       
CONECT   29   27   16   30   31                                             
CONECT   30   29   68   69   70                                             
CONECT   31   29   71   72   73                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
   -0.9230   -3.6936   -5.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -2.6703   -4.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -2.9055   -2.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -1.3763   -4.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -0.2257   -3.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2136   -0.6076   -2.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    0.2538   -2.9413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2571    0.6728   -4.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    1.8073   -3.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.7921   -1.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5877    0.6365   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    3.1188   -1.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4015    3.6020   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    3.9228   -2.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    3.6103    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    3.6180    1.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5960    4.8393    1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    4.5775    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    3.1113    0.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1038    2.5358    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    1.2821   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    1.4843   -1.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6547    2.6204   -2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.5134    1.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6099    2.2596    2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    2.1997    3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    3.4325    3.9961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6405    4.5805    4.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    3.5850    2.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3182    2.4084    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    4.8874    2.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -3.2736   -5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -3.9850   -5.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -4.5798   -4.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -1.0339   -5.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -1.6340   -5.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.6032   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.1511   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583    0.2831   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -1.2341   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.5991   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.0328   -4.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -0.1855   -4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    2.7649   -3.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    1.6425   -3.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -0.2321   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.9573   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2549   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    3.9121   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336    4.5089    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529    2.7273    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    4.7476    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    5.3115    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    2.3186    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    3.3214   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    0.4115   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.0769   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    2.7683   -3.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    2.3848   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    3.5930   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    1.5716    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    3.0321    2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    1.3133    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.2821    3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    2.1412    4.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    3.3411    4.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    4.9857    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    2.2718    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.4619    2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    2.5877    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    4.8896    3.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    4.9914    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    5.7842    2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 10  9  1  0
  9  8  1  0
  7 22  1  0
  7  8  1  0
 27 29  1  0
 19 24  1  0
 19 12  1  0
 22 23  1  6
 29 16  1  0
  7  5  1  0
 24 16  1  0
  5  6  1  0
 25 24  1  0
 27 28  1  0
 29 30  1  6
 19 20  1  6
 29 31  1  0
 12 10  1  0
 13 14  2  0
 22 21  1  0
 10 11  1  1
 21 20  1  0
  5  4  1  0
 25 26  1  0
  4  2  1  0
 26 27  1  0
  2  1  1  0
 22 10  1  0
 19 18  1  0
 16 15  1  0
  2  3  2  0
 15 13  1  0
 16 17  1  1
 18 17  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 15 50  1  0
 15 51  1  0
 24 61  1  6
 12 49  1  6
 21 56  1  0
 21 57  1  0
 20 54  1  0
 20 55  1  0
 27 66  1  1
  9 44  1  0
  9 45  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  6 40  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
  4 35  1  0
  4 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 18 52  1  0
 18 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₄

Average Mass

430.6290 Da

Monoisotopic Mass

430.30831 Da

IUPAC Name

(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadecan-3-one

Traditional Name

(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadecan-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(OC([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C(=O)C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16-,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1

InChI Key

FGMDCYOFHYPQLK-BDLUGEFISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Momordica charantia	JEOL database	Chen, J., et al, Phytochem. 69, 1043 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Pinguisane sesquiterpenoid
Oxepane
Cyclic alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.23	ALOGPS
logP	3.98	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.21 m³·mol⁻¹	ChemAxon
Polarizability	49.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

34253361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24814301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, J., et al. (2008). Chen, J., et al, Phytochem. 69, 1043 (2008). Phytochem..

Showing NP-Card for kuguacin E (NP0025319)

MOL for NP0025319 (kuguacin E)

3D MOL for NP0025319 (kuguacin E)

3D SDF for NP0025319 (kuguacin E)

3D-SDF for NP0025319 (kuguacin E)

PDB for NP0025319 (kuguacin E)

3D PDB for NP0025319 (kuguacin E)

SMILES for NP0025319 (kuguacin E)

INCHI for NP0025319 (kuguacin E)

Structure for NP0025319 (kuguacin E)

3D Structure for NP0025319 (kuguacin E)