NP-MRD: Showing NP-Card for (1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol (NP0315456)

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Record Information

Version

2.0

Created at

2022-09-11 14:06:00 UTC

Updated at

2022-09-11 14:06:00 UTC

NP-MRD ID

NP0315456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol

Description

Axinisothiocyanate E belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on axinisothiocyanate E.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.7485   -0.4558   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    0.1964   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    0.2014    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -0.4947   -0.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4650   -0.4063   -2.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -1.9402   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -2.2899    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -1.7300    0.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0249   -2.0648    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -2.3895   -0.6866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -3.6736   -0.5542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.2387    0.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3923    0.1662   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.6388   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    2.3913   -0.7203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1210    3.1771    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    3.3498   -1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.5233   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    0.2662   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -1.3156    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -0.7049   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.3010   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    1.2592   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.7697    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.9444    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.5805    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    0.4694   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -2.3650   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -2.5691   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -3.4111    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -2.0437    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -1.2546    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -2.1807    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -3.0355    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.2243    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.2237    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -0.3498   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    1.8017   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    2.0277    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    3.2476    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    2.7180    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    4.2218    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    3.2359   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    1.9651   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 15 18  1  0
 18 19  2  0
 19  4  1  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  1
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
M  END


  Mrv1652309112216062D          

 19 20  0  0  1  0            999 V2000
    0.0862   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@]1(O)CC[C@](C)(N=S)[C@@H]2CC[C@](C)(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO2S/c1-10(2)15(18)8-7-14(4,16-19)11-5-6-13(3,17)9-12(11)15/h9-11,17-18H,5-8H2,1-4H3/t11-,13+,14+,15+/m1/s1

> <INCHI_KEY>
IREDGOQSVKBMCZ-UNQGMJICSA-N

> <FORMULA>
C15H25NO2S

> <MOLECULAR_WEIGHT>
283.43

> <EXACT_MASS>
283.160600223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.87959955845915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.587672925999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.764067069083609

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.913586227031026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9460445315520083

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
82.0559

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,4aR,7S)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2H-naphthalene-1,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.161  -3.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.204  -5.707   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.657  -4.260   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.657   1.180   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       3.131   2.627   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.195  -3.757   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   19                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   12    4                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Value	Source
Axinisothiocyanic acid e	Generator

Chemical Formula

C₁₅H₂₅NO₂S

Average Mass

283.4300 Da

Monoisotopic Mass

283.16060 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@]1(O)CC[C@](C)(N=S)[C@@H]2CC[C@](C)(O)C=C12

InChI Identifier

InChI=1S/C15H25NO2S/c1-10(2)15(18)8-7-14(4,16-19)11-5-6-13(3,17)9-12(11)15/h9-11,17-18H,5-8H2,1-4H3/t11-,13+,14+,15+/m1/s1

InChI Key

IREDGOQSVKBMCZ-UNQGMJICSA-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

Not Available

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
Tertiary alcohol
Cyclic alcohol
Sulfimide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038552

Chemspider ID

28501263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70696017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol (NP0315456)

MOL for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)

3D MOL for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)

3D SDF for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)

3D-SDF for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)

PDB for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)

3D PDB for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)

SMILES for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)

INCHI for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)

Structure for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)

3D Structure for NP0315456 ((1s,4s,4ar,7s)-1-isopropyl-4,7-dimethyl-4-(sulfanylideneamino)-3,4a,5,6-tetrahydro-2h-naphthalene-1,7-diol)