NP-MRD: Showing NP-Card for (1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol (NP0221413)

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Record Information

Version

2.0

Created at

2022-09-05 22:59:15 UTC

Updated at

2022-09-05 22:59:15 UTC

NP-MRD ID

NP0221413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol

Description

Kalihinol X belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton. (1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol is found in Acanthella cavernosa and Acanthella pulcherrima. (1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol was first documented in 2009 (PMID: 20091271). Based on a literature review very few articles have been published on kalihinol X.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062200592D          

 28 30  0  0  1  0            999 V2000
   -0.0000   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    2.1825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6165   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -3.7390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0198   -4.3710    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 19 28  1  1  0  0  0
M  CHG  2   1  -1   2   1
M  END


  Mrv1652309062200592D          

 28 30  0  0  1  0            999 V2000
   -0.0000   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    2.1825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6165   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -3.7390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0198   -4.3710    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 19 28  1  1  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0221413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)O[C@](C)(CC[C@@H]1Cl)[C@H]1CC[C@@](C)(N=C=S)[C@H]2CC[C@@](C)(O)[C@H]([N+]#[C-])[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C22H33ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,25-13-28)14-8-11-21(4,26)18(24-6)17(14)15/h14-18,26H,7-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21+,22+/m0/s1

> <INCHI_KEY>
VYCDMYBWKLWUHZ-JJAPNAJXSA-N

> <FORMULA>
C22H33ClN2O2S

> <MOLECULAR_WEIGHT>
425.03

> <EXACT_MASS>
424.1951272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5247163699532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4aS,5R,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-decahydronaphthalen-2-ol

> <JCHEM_LOGP>
2.422947459124055

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.12931379146012

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.340178973824855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524475669338444

> <JCHEM_POLAR_SURFACE_AREA>
46.18000000000001

> <JCHEM_REFRACTIVITY>
125.31540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,5R,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C-1
HETATM    2  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.873  -2.364   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.150  -3.616   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.657   1.180   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.131   2.627   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       2.604   4.074   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.151  -4.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.184  -4.353   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.174  -5.532   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.647  -6.979   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       5.637  -8.159   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       3.131  -7.247   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.657  -8.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.797  -8.017   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.141  -6.067   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    4   19                                                  
CONECT   19   18   20   21   28                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₃ClN₂O₂S

Average Mass

425.0300 Da

Monoisotopic Mass

424.19513 Da

IUPAC Name

(1R,2R,4aS,5R,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-decahydronaphthalen-2-ol

Traditional Name

(1R,2R,4aS,5R,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol

CAS Registry Number

Not Available

SMILES

CC1(C)O[C@](C)(CC[C@@H]1Cl)[C@H]1CC[C@@](C)(N=C=S)[C@H]2CC[C@@](C)(O)[C@H]([N+]#[C-])[C@H]12

InChI Identifier

InChI=1S/C22H33ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,25-13-28)14-8-11-21(4,26)18(24-6)17(14)15/h14-18,26H,7-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21+,22+/m0/s1

InChI Key

VYCDMYBWKLWUHZ-JJAPNAJXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633
Acanthella pulcherrima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Biflorane and serrulatane diterpenoids

Alternative Parents

Substituents

Biflorane diterpenoid
Oxane
Cyclic alcohol
Tertiary alcohol
Isothiocyanate
Dialkyl ether
Ether
Organic isocyanide
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Alkyl chloride
Organosulfur compound
Organopnictogen compound
Hydrocarbon derivative
Alkyl halide
Organic nitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.42	ChemAxon
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	125.32 m³·mol⁻¹	ChemAxon
Polarizability	46.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10195552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21581740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun JZ, Chen KS, Yao LG, Liu HL, Guo YW: A new kalihinol diterpene from the Hainan sponge Acanthella sp. Arch Pharm Res. 2009 Nov;32(11):1581-4. doi: 10.1007/s12272-009-2110-4. [PubMed:20091271 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol (NP0221413)

MOL for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)

3D MOL for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)

3D SDF for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)

3D-SDF for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)

PDB for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)

3D PDB for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)

SMILES for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)

INCHI for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)

Structure for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)

3D Structure for NP0221413 ((1r,2r,4as,5r,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-5-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol)