NP-MRD: Showing NP-Card for Uoamine A (NP0025835)

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Record Information

Version

2.0

Created at

2021-06-19 17:51:05 UTC

Updated at

2021-06-29 23:51:01 UTC

NP-MRD ID

NP0025835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Uoamine A

Provided By

JEOL Database JEOL Logo

Description

Uoamine A is found in Aplidium uouo and Ascidian Aplidium uouo. Uoamine A was first documented in 2001 (McCoy, M. C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119513D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119513D          

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M  END
> <DATABASE_ID>
NP0025835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])N([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])SC([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H41NO3S/c1-4-5-12-20(24)13-10-8-6-7-9-11-19-14-15-21(18(2)23-19)26-22(25)16-17-27-3/h16-21,23-24H,4-15H2,1-3H3/b17-16+/t18-,19-,20+,21+/m1/s1

> <INCHI_KEY>
FYOBRHSIFOGQKX-FSFPWHTBSA-N

> <FORMULA>
C22H41NO3S

> <MOLECULAR_WEIGHT>
399.63

> <EXACT_MASS>
399.280715358

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.54004886986017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6R)-6-[(8S)-8-hydroxydodecyl]-2-methylpiperidin-3-yl (2E)-3-(methylsulfanyl)prop-2-enoate

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.661382499999998

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484178900027285

> <JCHEM_PKA_STRONGEST_BASIC>
9.597134759393963

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
115.88629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-6-[(8S)-8-hydroxydodecyl]-2-methylpiperidin-3-yl (2E)-3-(methylsulfanyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 21 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 26 65  1  0
 26 66  1  0
 26 67  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      -2.376   4.449   2.536  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.966   4.181   1.160  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.522   2.848   0.552  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.012   1.631   1.345  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.662   0.306   0.652  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.346   0.254  -0.596  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.078  -0.884   1.530  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.869  -2.266   0.901  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.412  -2.561   0.541  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.258  -3.981  -0.005  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.184  -4.362  -0.357  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.803  -3.496  -1.461  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.764  -2.435  -0.905  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.260  -1.462  -1.992  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.416  -0.606  -1.454  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.892   0.405  -2.497  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.728   1.255  -3.017  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.324   2.121  -1.929  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.686   3.260  -2.293  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.390   3.596  -3.427  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.421   4.043  -1.075  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.789   5.220  -1.172  0.00  0.00           C+0
HETATM   23  S   UNK     0       0.491   6.185   0.235  0.00  0.00           S+0
HETATM   24  C   UNK     0      -0.534   7.492  -0.480  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.534   0.376  -3.465  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.790  -0.301  -4.814  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.143  -0.612  -2.435  0.00  0.00           N+0
HETATM   28  H   UNK     0      -2.630   5.463   2.862  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.770   3.753   3.282  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.285   4.360   2.522  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.662   4.989   0.484  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.060   4.217   1.220  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.909   2.800  -0.474  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.428   2.822   0.478  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.568   1.640   2.347  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.101   1.705   1.462  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.584   0.282   0.455  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.954  -0.466  -1.120  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.537  -0.838   2.483  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.146  -0.795   1.765  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.499  -2.368   0.010  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.223  -3.021   1.615  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.779  -2.435   1.427  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.075  -1.843  -0.213  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.630  -4.697   0.739  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.889  -4.101  -0.895  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.807  -4.352   0.545  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.167  -5.402  -0.709  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.017  -3.043  -2.075  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.379  -4.148  -2.131  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.291  -1.874  -0.091  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.626  -2.951  -0.461  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.625  -2.062  -2.834  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.105  -0.078  -0.543  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.257  -1.250  -1.171  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.654   1.049  -2.042  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.368  -0.127  -3.329  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.097   1.869  -3.849  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.764   3.639  -0.131  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.461   5.592  -2.140  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.442   7.070  -0.920  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.021   8.037  -1.249  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.823   8.195   0.306  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.657   1.020  -3.602  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.930  -0.911  -5.113  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.673  -0.947  -4.805  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.943   0.454  -5.593  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.801  -0.088  -1.627  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    4    2   33   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    4    6    7   37                                             
CONECT    6    5   38                                                       
CONECT    7    8    5   39   40                                             
CONECT    8    7    9   41   42                                             
CONECT    9    8   10   43   44                                             
CONECT   10    9   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   49   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   15   13   27   53                                             
CONECT   15   14   16   54   55                                             
CONECT   16   17   15   56   57                                             
CONECT   17   25   16   18   58                                             
CONECT   18   17   19                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   59                                                  
CONECT   22   21   23   60                                                  
CONECT   23   22   24                                                       
CONECT   24   23   61   62   63                                             
CONECT   25   27   17   26   64                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25   14   68                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END

RDKit          3D

68 68  0  0  0  0  0  0  0  0999 V2000
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 26 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₄₁NO₃S

Average Mass

399.6300 Da

Monoisotopic Mass

399.28072 Da

IUPAC Name

(2R,3S,6R)-6-[(8S)-8-hydroxydodecyl]-2-methylpiperidin-3-yl (2E)-3-(methylsulfanyl)prop-2-enoate

Traditional Name

(2R,3S,6R)-6-[(8S)-8-hydroxydodecyl]-2-methylpiperidin-3-yl (2E)-3-(methylsulfanyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])N([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])SC([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C22H41NO3S/c1-4-5-12-20(24)13-10-8-6-7-9-11-19-14-15-21(18(2)23-19)26-22(25)16-17-27-3/h16-21,23-24H,4-15H2,1-3H3/b17-16+/t18-,19-,20+,21+/m1/s1

InChI Key

FYOBRHSIFOGQKX-FSFPWHTBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ at 55C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplidium uouo	Animalia	KNApSAcK
Ascidian Aplidium uouo	JEOL database	McCoy, M. C., et al, J. Nat. Prod. 64, 1087 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.26	ALOGPS
logP	5.66	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	115.89 m³·mol⁻¹	ChemAxon
Polarizability	47.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

McCoy, M. C., et al. (2001). McCoy, M. C., et al, J. Nat. Prod. 64, 1087 (2001). J. Nat. Prod..

Showing NP-Card for Uoamine A (NP0025835)

MOL for NP0025835 (Uoamine A)

3D MOL for NP0025835 (Uoamine A)

3D SDF for NP0025835 (Uoamine A)

3D-SDF for NP0025835 (Uoamine A)

PDB for NP0025835 (Uoamine A)

3D PDB for NP0025835 (Uoamine A)

SMILES for NP0025835 (Uoamine A)

INCHI for NP0025835 (Uoamine A)

Structure for NP0025835 (Uoamine A)

3D Structure for NP0025835 (Uoamine A)