NP-MRD: Showing NP-Card for Teclenone A (NP0024656)

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Record Information

Version

2.0

Created at

2021-06-19 16:58:36 UTC

Updated at

2021-06-29 23:49:07 UTC

NP-MRD ID

NP0024656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Teclenone A

Provided By

JEOL Database JEOL Logo

Description

Teclenone A is found in Teclea nobilis. Teclenone A was first documented in 2002 (PMID: 12350171). Based on a literature review very few articles have been published on Teclenone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118583D          

 41 42  0  0  0  0            999 V2000
    2.8582    1.2645   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.3662    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.0920    1.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6312    1.2199    2.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6746    0.7018    2.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3231   -0.0999    3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.0891    0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1549   -1.4784    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.2361   -0.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9555    1.1192   -0.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5492    1.7142   -0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1890    1.8834   -2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    1.0486   -3.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    3.1317   -2.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4923    2.8698   -3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    4.2835   -3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    0.7148   -0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0334    0.7223   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.7137    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    3.0111    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.4009    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.7969    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.3826    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    1.5663    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.3959    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.4097    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.0255    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -2.0917    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -1.0055   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.5129    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    1.0182   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    1.7728   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    2.7014   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    3.3868   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.6398   -4.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    2.0192   -3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    3.7441   -4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    4.0532   -3.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    5.1994   -3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    4.4881   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.0180   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  2  1  2  3  0  0  0
  7 17  1  0  0  0  0
  7  8  1  1  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  1  6  0  0  0
  3  2  1  0  0  0  0
 11 33  1  1  0  0  0
  2 17  1  0  0  0  0
 12 13  2  0  0  0  0
 17 11  1  0  0  0  0
 12 14  1  0  0  0  0
 11 10  1  0  0  0  0
 14 15  1  0  0  0  0
 10  9  1  0  0  0  0
 14 16  1  0  0  0  0
  9  7  1  0  0  0  0
 17 41  1  6  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  6 25  1  0  0  0  0
 14 34  1  1  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.8582    1.2645   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.3662    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.0920    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.2199    2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.7018    2.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3231   -0.0999    3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.0891    0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1549   -1.4784    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.2361   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    1.1192   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    1.7142   -0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1890    1.8834   -2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    1.0486   -3.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    3.1317   -2.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4923    2.8698   -3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    4.2835   -3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    0.7148   -0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0334    0.7223   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.7137    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    3.0111    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.4009    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.7969    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.3826    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    1.5663    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.3959    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.4097    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.0255    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -2.0917    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -1.0055   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.5129    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    1.0182   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    1.7728   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    2.7014   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    3.3868   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.6398   -4.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    2.0192   -3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    3.7441   -4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    4.0532   -3.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    5.1994   -3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    4.4881   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.0180   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
  2  1  2  3
  7 17  1  0
  7  8  1  1
  5  6  1  0
  4  3  1  0
 11 12  1  0
  4  5  1  0
  5 24  1  6
  3  2  1  0
 11 33  1  1
  2 17  1  0
 12 13  2  0
 17 11  1  0
 12 14  1  0
 11 10  1  0
 14 15  1  0
 10  9  1  0
 14 16  1  0
  9  7  1  0
 17 41  1  6
  4 22  1  0
  4 23  1  0
  3 20  1  0
  3 21  1  0
 10 31  1  0
 10 32  1  0
  9 29  1  0
  9 30  1  0
  1 18  1  0
  1 19  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  6 25  1  0
 14 34  1  1
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv1652306192118583D          

 41 42  0  0  0  0            999 V2000
    2.8582    1.2645   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.3662    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.0920    1.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6312    1.2199    2.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6746    0.7018    2.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3231   -0.0999    3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.0891    0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1549   -1.4784    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.2361   -0.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9555    1.1192   -0.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5492    1.7142   -0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1890    1.8834   -2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    1.0486   -3.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    3.1317   -2.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4923    2.8698   -3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    4.2835   -3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    0.7148   -0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0334    0.7223   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.7137    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    3.0111    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.4009    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.7969    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.3826    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    1.5663    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.3959    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.4097    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.0255    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -2.0917    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -1.0055   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.5129    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    1.0182   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    1.7728   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    2.7014   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    3.3868   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.6398   -4.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    2.0192   -3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    3.7441   -4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    4.0532   -3.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    5.1994   -3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    4.4881   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.0180   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  2  1  2  3  0  0  0
  7 17  1  0  0  0  0
  7  8  1  1  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  1  6  0  0  0
  3  2  1  0  0  0  0
 11 33  1  1  0  0  0
  2 17  1  0  0  0  0
 12 13  2  0  0  0  0
 17 11  1  0  0  0  0
 12 14  1  0  0  0  0
 11 10  1  0  0  0  0
 14 15  1  0  0  0  0
 10  9  1  0  0  0  0
 14 16  1  0  0  0  0
  9  7  1  0  0  0  0
 17 41  1  6  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  6 25  1  0  0  0  0
 14 34  1  1  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024656

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9(2)14(17)11-7-8-15(4)12(16)6-5-10(3)13(11)15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13+,15+/m0/s1

> <INCHI_KEY>
OQRJYRPZPATIRR-RMRHIDDWSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.388120476742138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-octahydro-1H-inden-1-yl]-2-methylpropan-1-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
3.026794444666667

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.837621505788846

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6828242835375143

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.8111

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.8582    1.2645   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.3662    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.0920    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.2199    2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.7018    2.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3231   -0.0999    3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.0891    0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1549   -1.4784    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.2361   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    1.1192   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    1.7142   -0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1890    1.8834   -2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    1.0486   -3.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    3.1317   -2.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4923    2.8698   -3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    4.2835   -3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    0.7148   -0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0334    0.7223   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.7137    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    3.0111    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.4009    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.7969    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.3826    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    1.5663    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.3959    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.4097    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.0255    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -2.0917    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -1.0055   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.5129    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    1.0182   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    1.7728   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    2.7014   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    3.3868   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.6398   -4.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    2.0192   -3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    3.7441   -4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    4.0532   -3.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    5.1994   -3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    4.4881   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.0180   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
  2  1  2  3
  7 17  1  0
  7  8  1  1
  5  6  1  0
  4  3  1  0
 11 12  1  0
  4  5  1  0
  5 24  1  6
  3  2  1  0
 11 33  1  1
  2 17  1  0
 12 13  2  0
 17 11  1  0
 12 14  1  0
 11 10  1  0
 14 15  1  0
 10  9  1  0
 14 16  1  0
  9  7  1  0
 17 41  1  6
  4 22  1  0
  4 23  1  0
  3 20  1  0
  3 21  1  0
 10 31  1  0
 10 32  1  0
  9 29  1  0
  9 30  1  0
  1 18  1  0
  1 19  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  6 25  1  0
 14 34  1  1
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  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       2.858   1.264  -0.171  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.632   1.366   0.367  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.398   2.092   1.668  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.631   1.220   2.654  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.675   0.702   2.046  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.323  -0.100   3.032  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.447  -0.089   0.725  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.155  -1.478   1.002  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.754  -0.236  -0.078  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.956   1.119  -0.754  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.549   1.714  -0.936  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.189   1.883  -2.409  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.522   1.049  -3.252  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.606   3.132  -2.784  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.492   2.870  -3.997  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.357   4.284  -3.044  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.425   0.715  -0.274  0.00  0.00           C+0
HETATM   18  H   UNK     0       3.033   0.722  -1.096  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.727   1.714   0.302  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.834   3.011   1.470  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.345   2.401   2.126  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.408   1.797   3.560  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.254   0.383   2.992  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.326   1.566   1.873  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.175  -0.396   2.670  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.114  -1.410   1.524  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.334  -2.026   0.069  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.519  -2.092   1.609  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.646  -1.006  -0.854  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.615  -0.513   0.537  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.523   1.018  -1.684  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.544   1.773  -0.098  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.528   2.701  -0.461  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.258   3.387  -1.941  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.898   2.640  -4.888  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.158   2.019  -3.815  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.112   3.744  -4.221  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.037   4.053  -3.872  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.188   5.199  -3.294  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.974   4.488  -2.163  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.781   0.018  -1.049  0.00  0.00           H+0
CONECT    1    2   18   19                                                  
CONECT    2    1    3   17                                                  
CONECT    3    4    2   20   21                                             
CONECT    4    3    5   22   23                                             
CONECT    5    7    6    4   24                                             
CONECT    6    5   25                                                       
CONECT    7    5   17    8    9                                             
CONECT    8    7   26   27   28                                             
CONECT    9   10    7   29   30                                             
CONECT   10   11    9   31   32                                             
CONECT   11   12   33   17   10                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   34                                             
CONECT   15   14   35   36   37                                             
CONECT   16   14   38   39   40                                             
CONECT   17    7    2   11   41                                             
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    8                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

RDKit          3D

41 42  0  0  0  0  0  0  0  0999 V2000
    2.8582    1.2645   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.3662    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.0920    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.2199    2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.7018    2.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3231   -0.0999    3.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.0891    0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1549   -1.4784    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.2361   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    1.1192   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    1.7142   -0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1890    1.8834   -2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    1.0486   -3.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    3.1317   -2.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4923    2.8698   -3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    4.2835   -3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    0.7148   -0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0334    0.7223   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.7137    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    3.0111    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.4009    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.7969    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.3826    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    1.5663    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.3959    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.4097    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.0255    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -2.0917    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -1.0055   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.5129    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    1.0182   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    1.7728   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    2.7014   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    3.3868   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.6398   -4.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    2.0192   -3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    3.7441   -4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    4.0532   -3.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    5.1994   -3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    4.4881   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.0180   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
  2  1  2  3
  7 17  1  0
  7  8  1  1
  5  6  1  0
  4  3  1  0
 11 12  1  0
  4  5  1  0
  5 24  1  6
  3  2  1  0
 11 33  1  1
  2 17  1  0
 12 13  2  0
 17 11  1  0
 12 14  1  0
 11 10  1  0
 14 15  1  0
 10  9  1  0
 14 16  1  0
  9  7  1  0
 17 41  1  6
  4 22  1  0
  4 23  1  0
  3 20  1  0
  3 21  1  0
 10 31  1  0
 10 32  1  0
  9 29  1  0
  9 30  1  0
  1 18  1  0
  1 19  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  6 25  1  0
 14 34  1  1
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
1alpha-(1-oxo-2-Methylpropyl)-3abeta-methyl-7-methyleneoctahydroinden-4beta-ol	MeSH
1alpha-(1-oxo-2-Methylpropyl)-3aalpha-methyl-7-methyleneoctahydroinden-4alpha-ol	MeSH
Teclenone b	MeSH

Chemical Formula

C₁₅H₂₄O₂

Average Mass

236.3550 Da

Monoisotopic Mass

236.17763 Da

IUPAC Name

1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-octahydro-1H-inden-1-yl]-2-methylpropan-1-one

Traditional Name

1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H24O2/c1-9(2)14(17)11-7-8-15(4)12(16)6-5-10(3)13(11)15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13+,15+/m0/s1

InChI Key

OQRJYRPZPATIRR-RMRHIDDWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vepris nobilis	JEOL database	Al-Rehaily, A. J., et al, J. Nat. Prod. 65, 1374 (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	2.15	ALOGPS
logP	3.03	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	19.84	ChemAxon
pKa (Strongest Basic)	-0.68	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	2	ChemAxon
Refractivity	68.81 m³·mol⁻¹	ChemAxon
Polarizability	27.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00046455

Chemspider ID

552677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Al-Rehaily AJ, Ahmad MS, Mossa JS, Muhammad I: New axane and oppositane sesquiterpenes from Teclea nobilis. J Nat Prod. 2002 Sep;65(9):1374-6. doi: 10.1021/np0106485. [PubMed:12350171 ]
Al-Rehaily, A. J., et al. (2002). Al-Rehaily, A. J., et al, J. Nat. Prod. 65, 1374 (2002). J. Nat. Prod..

Showing NP-Card for Teclenone A (NP0024656)

MOL for NP0024656 (Teclenone A)

3D MOL for NP0024656 (Teclenone A)

3D SDF for NP0024656 (Teclenone A)

3D-SDF for NP0024656 (Teclenone A)

PDB for NP0024656 (Teclenone A)

3D PDB for NP0024656 (Teclenone A)

SMILES for NP0024656 (Teclenone A)

INCHI for NP0024656 (Teclenone A)

Structure for NP0024656 (Teclenone A)

3D Structure for NP0024656 (Teclenone A)