NP-MRD: Showing NP-Card for (1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene (NP0027353)

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Record Information

Version

2.0

Created at

2021-06-19 18:59:58 UTC

Updated at

2021-06-29 23:53:25 UTC

NP-MRD ID

NP0027353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene

Provided By

JEOL Database JEOL Logo

Description

(1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene is found in Acanthella cavernosa, Axinyssa sp. and Stylissa sp.. (1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene was first documented in 2004 (Mitome, H., et al.). Based on a literature review very few articles have been published on CHEMBL470877.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120593D          

 43 44  0  0  0  0            999 V2000
    1.2880    3.8007    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    2.6636    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    1.8470    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    0.6758    2.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9385   -0.5808    1.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1236   -0.3035    0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3586    0.3107    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -1.5566   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.6993    2.2736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1180   -2.0405    3.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4263   -0.8212    3.9748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6716   -1.2552    4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -0.2571    4.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.9328    5.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -1.9480    7.1028 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.2868    2.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3960    1.5559    3.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9195    2.5091    2.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2428    4.7546    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    3.6854   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    3.8517   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2304    1.0310    2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.9474    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.4058   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1250    1.2629    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    0.5131    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -2.0463   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2150   -1.2874   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4365   -2.8331    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.4745    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -0.4842    5.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -2.1601    5.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -1.4788    4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.1369    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    2.0693    4.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    1.3175    4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.1421    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    3.4857    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 16  4  1  0  0  0  0
  2  1  1  0  0  0  0
  4 23  1  1  0  0  0
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M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
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    0.9844    2.6636    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    1.8470    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    0.6758    2.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9385   -0.5808    1.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1236   -0.3035    0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3586    0.3107    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -1.5566   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.6993    2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -2.0405    3.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.8212    3.9748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6716   -1.2552    4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -0.2571    4.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.9328    5.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -1.9480    7.1028 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.2868    2.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3960    1.5559    3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    2.5091    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    4.7546    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    3.6854   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    3.8517   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1335    0.5131    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0598   -2.2821    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2874   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -2.6172    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -1.4127    2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9901   -0.4842    5.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -2.1601    5.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1045    3.4857    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120593D          

 43 44  0  0  0  0            999 V2000
    1.2880    3.8007    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    2.6636    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4190    0.6758    2.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9385   -0.5808    1.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3586    0.3107    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -1.5566   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.6993    2.2736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1180   -2.0405    3.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4263   -0.8212    3.9748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6716   -1.2552    4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -0.2571    4.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.9328    5.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -1.9480    7.1028 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.2868    2.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3960    1.5559    3.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9195    2.5091    2.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2428    4.7546    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    3.6854   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    3.8517   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    2.0636    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1335    0.5131    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5735   -0.1369    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2276    1.3175    4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.1421    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    3.4857    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  4  1  0  0  0  0
  2  1  1  0  0  0  0
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  2  3  2  0  0  0  0
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 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
  1 19  1  0  0  0  0
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  1 21  1  0  0  0  0
  6 25  1  6  0  0  0
 12 36  1  0  0  0  0
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 12 38  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
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  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]2(N=C=S)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14-,15+,16-/m0/s1

> <INCHI_KEY>
SRYJMNDTUAKSRD-JONQDZQNSA-N

> <FORMULA>
C16H25NS

> <MOLECULAR_WEIGHT>
263.44

> <EXACT_MASS>
263.170770983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.20588854497301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,4aR,8aR)-4-isothiocyanato-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.126947076666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5938212322131586

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
82.49830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,4aR,8aR)-4-isopropyl-1-isothiocyanato-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.2880    3.8007    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    2.6636    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    1.8470    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    0.6758    2.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9385   -0.5808    1.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1236   -0.3035    0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3586    0.3107    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -1.5566   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.6993    2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -2.0405    3.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.8212    3.9748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6716   -1.2552    4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -0.2571    4.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.9328    5.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -1.9480    7.1028 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.2868    2.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3960    1.5559    3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    2.5091    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    4.7546    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    3.6854   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    3.8517   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    2.0636    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    1.0310    2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.9474    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.4058   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.3582    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    1.2629    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    0.5131    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -2.0463   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -2.2821    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2874   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -2.6172    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -1.4127    2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -2.8331    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.4745    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -0.4842    5.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -2.1601    5.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -1.4788    4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.1369    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    2.0693    4.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    1.3175    4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.1421    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    3.4857    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  1  0
 16  4  1  0
  2  1  1  0
  4 23  1  1
 18  2  1  0
 11 13  1  1
 18 17  1  0
  5  6  1  0
  2  3  2  0
 16 39  1  6
  3  4  1  0
 11 12  1  0
 16 17  1  0
  6  7  1  0
 16 11  1  0
  6  8  1  0
  4  5  1  0
 13 14  2  0
  5  9  1  0
 14 15  2  0
 18 42  1  0
 18 43  1  0
  3 22  1  0
 17 40  1  0
 17 41  1  0
  5 24  1  6
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 25  1  6
 12 36  1  0
 12 37  1  0
 12 38  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.288   3.801   0.394  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.984   2.664   1.327  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.068   1.847   1.139  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.419   0.676   2.038  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.939  -0.581   1.267  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.124  -0.304   0.283  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.359   0.311   0.949  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.536  -1.557  -0.501  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.283  -1.699   2.274  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.118  -2.041   3.199  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.426  -0.821   3.975  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.672  -1.255   4.778  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.604  -0.257   4.888  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.004  -0.933   5.760  0.00  0.00           C+0
HETATM   15  S   UNK     0      -1.638  -1.948   7.103  0.00  0.00           S+0
HETATM   16  C   UNK     0       0.796   0.287   2.940  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.396   1.556   3.573  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.920   2.509   2.496  0.00  0.00           C+0
HETATM   19  H   UNK     0       1.243   4.755   0.930  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.291   3.685  -0.028  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.580   3.852  -0.439  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.738   2.064   0.312  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.230   1.031   2.688  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.106  -0.947   0.648  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.774   0.406  -0.475  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.793  -0.358   1.697  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.125   1.263   1.433  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.133   0.513   0.201  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.663  -2.046  -0.944  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.060  -2.282   0.129  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.215  -1.287  -1.318  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.559  -2.617   1.744  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.151  -1.413   2.878  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.437  -2.833   3.887  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.690  -2.474   2.593  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.990  -0.484   5.487  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.474  -2.160   5.365  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.513  -1.479   4.113  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.573  -0.137   2.283  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.637   2.069   4.177  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.228   1.317   4.243  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.884   2.142   2.123  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.104   3.486   2.959  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1   18    3                                                  
CONECT    3    2    4   22                                                  
CONECT    4   16   23    3    5                                             
CONECT    5    6    4    9   24                                             
CONECT    6    5    7    8   25                                             
CONECT    7    6   26   27   28                                             
CONECT    8    6   29   30   31                                             
CONECT    9   10    5   32   33                                             
CONECT   10    9   11   34   35                                             
CONECT   11   10   13   12   16                                             
CONECT   12   11   36   37   38                                             
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    4   39   17   11                                             
CONECT   17   18   16   40   41                                             
CONECT   18    2   17   42   43                                             
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
    1.2880    3.8007    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    2.6636    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    1.8470    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    0.6758    2.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9385   -0.5808    1.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1236   -0.3035    0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3586    0.3107    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -1.5566   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.6993    2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -2.0405    3.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.8212    3.9748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6716   -1.2552    4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -0.2571    4.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.9328    5.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -1.9480    7.1028 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.2868    2.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3960    1.5559    3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    2.5091    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    4.7546    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    3.6854   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    3.8517   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    2.0636    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    1.0310    2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.9474    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.4058   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.3582    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    1.2629    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    0.5131    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -2.0463   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -2.2821    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2874   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -2.6172    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -1.4127    2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -2.8331    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.4745    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -0.4842    5.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -2.1601    5.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -1.4788    4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.1369    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    2.0693    4.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    1.3175    4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.1421    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    3.4857    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  1  0
 16  4  1  0
  2  1  1  0
  4 23  1  1
 18  2  1  0
 11 13  1  1
 18 17  1  0
  5  6  1  0
  2  3  2  0
 16 39  1  6
  3  4  1  0
 11 12  1  0
 16 17  1  0
  6  7  1  0
 16 11  1  0
  6  8  1  0
  4  5  1  0
 13 14  2  0
  5  9  1  0
 14 15  2  0
 18 42  1  0
 18 43  1  0
  3 22  1  0
 17 40  1  0
 17 41  1  0
  5 24  1  6
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 25  1  6
 12 36  1  0
 12 37  1  0
 12 38  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₆H₂₅NS

Average Mass

263.4400 Da

Monoisotopic Mass

263.17077 Da

IUPAC Name

(1S,4S,4aR,8aR)-4-isothiocyanato-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Traditional Name

(1S,4S,4aR,8aR)-4-isopropyl-1-isothiocyanato-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]2(N=C=S)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14-,15+,16-/m0/s1

InChI Key

SRYJMNDTUAKSRD-JONQDZQNSA-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
Acanthella cavernosa	Plant	KNApSAcK
Axinyssa sp.	Animalia	KNApSAcK
Stylissa sp.	JEOL database	Mitome, H., et al, J. Nat. Prod. 67, 833 (2004)

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
Cadinane sesquiterpenoid
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.9	ALOGPS
logP	5.13	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	82.5 m³·mol⁻¹	ChemAxon
Polarizability	32.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

Chemspider ID

9382833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11207771

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mitome, H., et al. (2004). Mitome, H., et al, J. Nat. Prod. 67, 833 (2004). J. Nat. Prod..

Showing NP-Card for (1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene (NP0027353)

MOL for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

3D MOL for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

3D SDF for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

3D-SDF for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

PDB for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

3D PDB for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

SMILES for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

INCHI for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

Structure for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

3D Structure for NP0027353 ((1R*,6R*,7S*,10S*)-10-isothiocyanatocadin-4-ene)

Showing NP-Card for (1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene (NP0027353)

MOL for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)

3D MOL for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)

3D SDF for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)

3D-SDF for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)

PDB for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)

3D PDB for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)

SMILES for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)

INCHI for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)

Structure for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)

3D Structure for NP0027353 ((1R,6R,7S,10S)-10-isothiocyanatocadin-4-ene)