NP-MRD: Showing NP-Card for bonducenone A (NP0032782)

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Record Information

Version

2.0

Created at

2021-06-19 23:29:38 UTC

Updated at

2021-06-30 00:02:10 UTC

NP-MRD ID

NP0032782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bonducenone A

Provided By

JEOL Database JEOL Logo

Description

bonducenone A is found in Caesalpinia bonduc. bonducenone A was first documented in 2007 (Udenigwe, C. C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101293D          

 74 77  0  0  0  0            999 V2000
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   -0.0553    6.1253   -2.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3402    5.3174   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    5.4020   -3.5651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5897    4.7620   -4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    4.4265   -2.7641 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2799    3.2142   -2.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2749    2.1389   -1.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    0.4206    6.7059   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    6.1253   -2.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 55  1  1
 13 53  1  0
 13 54  1  0
 12 51  1  0
 12 52  1  0
  8 46  1  6
  7 44  1  0
  7 45  1  0
  6 42  1  0
  6 43  1  0
  4 38  1  6
  2 34  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
 11 50  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
M  END


  Mrv1652306202101293D          

 74 77  0  0  0  0            999 V2000
    0.4206    6.7059   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    6.1253   -2.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3402    5.3174   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    5.4020   -3.5651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5897    4.7620   -4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    4.4265   -2.7641 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2799    3.2142   -2.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2749    2.1389   -1.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0793    2.6700   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.7091   -1.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9886    0.3967   -2.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.3516   -1.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7469   -0.7197    0.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5884    0.0523    0.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979   -0.6601    2.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8624   -0.9951    3.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -2.0957    3.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -3.0640    3.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -4.2236    4.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.2530    4.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -6.2721    5.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -4.9940    3.5105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1364   -4.0199    2.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4745   -2.7070    2.8939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5200   -1.8824    3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.9093    1.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399   -1.4905    0.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2624   -0.8316   -0.5921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6386    0.3996   -0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2922    1.5658    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    7.3585   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    7.3070   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    5.9221   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    6.9849   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    4.9959   -3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    4.4337   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    5.9336   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    6.2050   -3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    3.9084   -4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    4.4071   -5.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    5.4925   -5.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    4.0679   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    4.9921   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    3.5726   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.7682   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    2.0132   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    3.5380   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.9281   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.9896    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.4258   -3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.2511   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.0013   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.4449    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -1.8045    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.9824    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.0712    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.2948    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -2.2738    4.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -4.4757    5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -5.9470    3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -4.6208    4.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -4.5264    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -3.8033    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -1.6802    3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -0.9205    4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -2.4088    4.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -2.5959    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -2.3636    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.8122    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -1.6073   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.5341   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    1.8841   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    1.2959    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    2.4264    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 20 19  1  0  0  0  0
 24 26  1  0  0  0  0
 18 17  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10 29  1  0  0  0  0
 17 16  2  0  0  0  0
 10  8  1  0  0  0  0
 16 15  1  0  0  0  0
  8  7  1  0  0  0  0
 26 15  1  0  0  0  0
  7  6  1  0  0  0  0
 19 18  2  0  0  0  0
  6  4  1  0  0  0  0
 24 23  1  0  0  0  0
  4  2  1  0  0  0  0
 24 18  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  6  0  0  0
 26 27  1  0  0  0  0
 20 21  2  0  0  0  0
 15 14  1  0  0  0  0
  2  3  1  0  0  0  0
 29 28  1  0  0  0  0
 24 25  1  1  0  0  0
 28 27  1  0  0  0  0
 29 30  1  1  0  0  0
 29 14  1  0  0  0  0
  4  5  1  0  0  0  0
 22 20  1  0  0  0  0
  8  9  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 19 59  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 17 58  1  0  0  0  0
 16 57  1  0  0  0  0
 26 67  1  6  0  0  0
 15 56  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 14 55  1  1  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
  8 46  1  6  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  4 38  1  6  0  0  0
  2 34  1  6  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 11 50  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])=C([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)28(30)16-13-25-23-10-9-21-17-22(29)11-14-26(21,5)24(23)12-15-27(25,28)6/h9-10,17-20,23-25,30H,7-8,11-16H2,1-6H3/t19-,20-,23-,24+,25-,26+,27+,28+/m1/s1

> <INCHI_KEY>
KWNYTPSKDBPUHA-GYBOGISPSA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.658

> <EXACT_MASS>
412.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.74003114367139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
6.523886383333332

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.93862843796772

> <JCHEM_PKA_STRONGEST_BASIC>
0.15427309364407993

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
126.68139999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    0.4206    6.7059   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    6.1253   -2.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3402    5.3174   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    5.4020   -3.5651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5897    4.7620   -4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    4.4265   -2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    3.2142   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    2.1389   -1.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0793    2.6700   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.7091   -1.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9886    0.3967   -2.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.3516   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -0.7197    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.0523    0.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979   -0.6601    2.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8624   -0.9951    3.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -2.0957    3.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -3.0640    3.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -4.2236    4.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.2530    4.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -6.2721    5.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -4.9940    3.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -4.0199    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -2.7070    2.8939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5200   -1.8824    3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.9093    1.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399   -1.4905    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.8316   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    0.3996   -0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2922    1.5658    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    7.3585   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    7.3070   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    5.9221   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    6.9849   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    4.9959   -3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    4.4337   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    5.9336   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    6.2050   -3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    3.9084   -4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    4.4071   -5.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    5.4925   -5.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    4.0679   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    4.9921   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    3.5726   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.7682   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    2.0132   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    3.5380   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.9281   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.9896    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.4258   -3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.2511   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.0013   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.4449    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -1.8045    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.9824    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.0712    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.2948    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -2.2738    4.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -4.4757    5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -5.9470    3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -4.6208    4.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -4.5264    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -3.8033    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -1.6802    3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -0.9205    4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2594    2.4264    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 49  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.421   6.706  -1.456  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.055   6.125  -2.791  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.340   5.317  -2.587  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.084   5.402  -3.565  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.590   4.762  -4.868  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.980   4.426  -2.764  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.280   3.214  -2.134  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.275   2.139  -1.611  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.079   2.670  -0.420  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.636   0.709  -1.425  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.989   0.397  -2.670  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.746  -0.352  -1.207  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.747  -0.720   0.278  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.588   0.052   0.928  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.898  -0.660   2.113  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.862  -0.995   3.221  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.763  -2.096   3.979  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.687  -3.064   3.836  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.757  -4.224   4.512  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.301  -5.253   4.409  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.214  -6.272   5.091  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.483  -4.994   3.510  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.136  -4.020   2.391  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.475  -2.707   2.894  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.520  -1.882   3.682  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.097  -1.909   1.667  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.940  -1.490   0.614  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.262  -0.832  -0.592  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.639   0.400  -0.246  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.292   1.566   0.118  0.00  0.00           C+0
HETATM   31  H   UNK     0      -0.347   7.359  -1.026  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.326   7.307  -1.593  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.634   5.922  -0.723  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.343   6.985  -3.414  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.768   4.996  -3.542  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.189   4.434  -1.966  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.100   5.934  -2.093  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.769   6.205  -3.880  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.070   3.908  -4.690  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.435   4.407  -5.468  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.042   5.492  -5.473  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.769   4.068  -3.439  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.498   4.992  -1.981  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.668   3.573  -1.305  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.607   2.768  -2.870  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.003   2.013  -2.428  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.679   3.538  -0.713  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.787   1.928  -0.041  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.433   2.990   0.402  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.660   0.426  -3.374  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.552  -1.251  -1.806  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.734   0.001  -1.522  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.699  -0.445   0.745  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.651  -1.805   0.383  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.009   0.982   1.330  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.197   0.071   2.538  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.671  -0.295   3.418  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.516  -2.274   4.745  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.580  -4.476   5.172  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.795  -5.947   3.068  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.309  -4.621   4.124  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.456  -4.526   1.692  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.054  -3.803   1.831  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.408  -1.680   3.074  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.124  -0.921   4.022  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.858  -2.409   4.581  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.791  -2.596   1.159  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.491  -2.364   0.249  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.683  -0.812   1.046  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.328  -1.607  -1.096  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.039  -0.534  -1.309  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.880   1.884  -0.749  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.004   1.296   0.904  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.259   2.426   0.503  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3   34                                             
CONECT    3    2   35   36   37                                             
CONECT    4    6    2    5   38                                             
CONECT    5    4   39   40   41                                             
CONECT    6    7    4   42   43                                             
CONECT    7    8    6   44   45                                             
CONECT    8   10    7    9   46                                             
CONECT    9    8   47   48   49                                             
CONECT   10   12   29    8   11                                             
CONECT   11   10   50                                                       
CONECT   12   13   10   51   52                                             
CONECT   13   14   12   53   54                                             
CONECT   14   13   15   29   55                                             
CONECT   15   16   26   14   56                                             
CONECT   16   17   15   57                                                  
CONECT   17   18   16   58                                                  
CONECT   18   17   19   24                                                  
CONECT   19   20   18   59                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   23   20   60   61                                             
CONECT   23   22   24   62   63                                             
CONECT   24   26   23   18   25                                             
CONECT   25   24   64   65   66                                             
CONECT   26   24   15   27   67                                             
CONECT   27   26   28   68   69                                             
CONECT   28   29   27   70   71                                             
CONECT   29   10   28   30   14                                             
CONECT   30   29   72   73   74                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
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   -0.0553    6.1253   -2.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3402    5.3174   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5897    4.7620   -4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    4.4265   -2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    3.2142   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    2.1389   -1.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0793    2.6700   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    0.7091   -1.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9886    0.3967   -2.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.3516   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -0.7197    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.0523    0.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979   -0.6601    2.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8624   -0.9951    3.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1364   -4.0199    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -2.7070    2.8939 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0973   -1.9093    1.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399   -1.4905    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.8316   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    0.3996   -0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2922    1.5658    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    7.3585   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    7.3070   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    5.9221   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    6.9849   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    4.9959   -3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    4.4337   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    5.9336   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    6.2050   -3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    3.9084   -4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    4.4071   -5.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    5.4925   -5.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    4.0679   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    4.9921   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    3.5726   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.7682   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    2.0132   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    3.5380   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.9281   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.9896    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.4258   -3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.2511   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.0013   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.4449    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -1.8045    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1972    0.0712    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.2948    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -2.2738    4.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -4.4757    5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -5.9470    3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -4.6208    4.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -4.5264    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -3.8033    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -1.6802    3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -0.9205    4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -2.4088    4.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -2.5959    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -2.3636    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.8122    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -1.6073   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.5341   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    1.8841   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    1.2959    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    2.4264    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0
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  6  4  1  0
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  1 33  1  0
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 30 73  1  0
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  5 41  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₂

Average Mass

412.6580 Da

Monoisotopic Mass

412.33413 Da

IUPAC Name

(1S,2R,10R,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

Traditional Name

(1S,2R,10R,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])=C([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)28(30)16-13-25-23-10-9-21-17-22(29)11-14-26(21,5)24(23)12-15-27(25,28)6/h9-10,17-20,23-25,30H,7-8,11-16H2,1-6H3/t19-,20-,23-,24+,25-,26+,27+,28+/m1/s1

InChI Key

KWNYTPSKDBPUHA-GYBOGISPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Guilandina bonduc	JEOL database	Udenigwe, C. C., et al, Chem. Pharm. Bull. 55, 442 (2007)

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	5.7	ALOGPS
logP	6.52	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	19.94	ChemAxon
pKa (Strongest Basic)	0.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.68 m³·mol⁻¹	ChemAxon
Polarizability	50.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Udenigwe, C. C., et al. (2007). Udenigwe, C. C., et al, Chem. Pharm. Bull. 55, 442 (2007) . Chem. Pharm. Bull..

Showing NP-Card for bonducenone A (NP0032782)

MOL for NP0032782 (bonducenone A)

3D MOL for NP0032782 (bonducenone A)

3D SDF for NP0032782 (bonducenone A)

3D-SDF for NP0032782 (bonducenone A)

PDB for NP0032782 (bonducenone A)

3D PDB for NP0032782 (bonducenone A)

SMILES for NP0032782 (bonducenone A)

INCHI for NP0032782 (bonducenone A)

Structure for NP0032782 (bonducenone A)

3D Structure for NP0032782 (bonducenone A)