NP-MRD: Showing NP-Card for (5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline (NP0257728)

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Record Information

Version

2.0

Created at

2022-09-07 22:56:11 UTC

Updated at

2022-09-07 22:56:12 UTC

NP-MRD ID

NP0257728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline

Description

Lepadiformine C belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. (5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline is found in Clavelina moluccensis. (5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline was first documented in 2010 (PMID: 21082832). Based on a literature review a small amount of articles have been published on Lepadiformine C (PMID: 32580551) (PMID: 28488778) (PMID: 28001080) (PMID: 20578697).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    5.7128   -1.0174   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -0.3765    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -0.6739   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    0.0306    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.1694   -0.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5752    0.3388   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.2634   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.4891   -0.7366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1172   -0.5728   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -1.0020    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -0.9991    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -0.9802    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    0.0972    0.6439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2461    1.3601    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    2.4561    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    1.7974    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    0.3758    0.9156 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276   -0.8884    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977   -0.5629   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159   -2.1094   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.7292    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -0.7951    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -1.7689   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -0.3069   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.0959    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -0.3756    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -1.2889   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    1.3481   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -0.3244   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.3140   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    1.2560   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -1.5408   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    0.4196   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -1.2814   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376   -2.0297   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -0.3422   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -0.1213    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.8900    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -0.7369    2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.9498    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    1.3961    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    1.4798    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    3.2621    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    2.9588   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    2.0453    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    2.1965    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  5  1  0
 13  8  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
M  END


  Mrv1652309082200562D          

 17 19  0  0  1  0            999 V2000
   -1.4666   -2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.0094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0055    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    0.8156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1541    1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.0093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0293   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -0.4124    0.0000 N   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
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 13 17  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0257728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@@H]1CC[C@@H]2CCCC[C@]22CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N/c1-2-3-8-15-10-9-14-7-4-5-11-16(14)12-6-13-17(15)16/h14-15H,2-13H2,1H3/t14-,15+,16-/m0/s1

> <INCHI_KEY>
ARTIWNYIINGTLF-XHSDSOJGSA-N

> <FORMULA>
C16H29N

> <MOLECULAR_WEIGHT>
235.415

> <EXACT_MASS>
235.229999938

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.061919189285554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R,11aS,11bS)-7-butyl-decahydro-1H-pyrrolo[2,1-዆]quinoline

> <JCHEM_LOGP>
4.483249535666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.612592684258257

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
73.91869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(7R,11aS,11bS)-7-butyl-decahydro-1H-pyrrolo[2,1-዆]quinoline

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.738  -4.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.717  -3.027   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.374  -2.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.354  -0.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.010   0.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.010   1.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.354   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.677   1.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.021   2.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.344   1.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.324  -0.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.040  -0.595   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.657  -0.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.788  -1.063   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.143  -2.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.614  -2.280   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.314  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14   17                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    5   13                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

View in JSmol

Synonyms

Value	Source
Lepadiformine b	MeSH
Lepadiformine	MeSH
Lepadiformine a	MeSH

Chemical Formula

C₁₆H₂₉N

Average Mass

235.4150 Da

Monoisotopic Mass

235.23000 Da

IUPAC Name

(7R,11aS,11bS)-7-butyl-decahydro-1H-pyrrolo[2,1-዆]quinoline

Traditional Name

(7R,11aS,11bS)-7-butyl-decahydro-1H-pyrrolo[2,1-዆]quinoline

CAS Registry Number

Not Available

SMILES

CCCC[C@@H]1CC[C@@H]2CCCC[C@]22CCCN12

InChI Identifier

InChI=1S/C16H29N/c1-2-3-8-15-10-9-14-7-4-5-11-16(14)12-6-13-17(15)16/h14-15H,2-13H2,1H3/t14-,15+,16-/m0/s1

InChI Key

ARTIWNYIINGTLF-XHSDSOJGSA-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
Clavelina moluccensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Quinolidine
Azaspirodecane
Indolizidine
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
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	4.48	ChemAxon
pKa (Strongest Basic)	12.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.92 m³·mol⁻¹	ChemAxon
Polarizability	30.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041624

Chemspider ID

9776246

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11601489

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu JL, Chiou WH: Diastereocontrolled Formal Syntheses of (+/-)-Lepadiformines A, B, and C and the Divergent Synthesis of 2-epi-Lepadiformine C through Unexpected Double Consecutive Epimerizations. J Org Chem. 2020 Jul 17;85(14):9051-9063. doi: 10.1021/acs.joc.0c00964. Epub 2020 Jul 5. [PubMed:32580551 ]
Nishikawa K, Yamauchi K, Kikuchi S, Ezaki S, Koyama T, Nokubo H, Matsumura K, Kodama T, Kumagai M, Morimoto Y: Total Syntheses of Lepadiformine Marine Alkaloids with Enantiodivergency, Utilizing Hg(OTf)(2) -Catalyzed Cycloisomerization Reaction and their Cytotoxic Activities. Chemistry. 2017 Jul 18;23(40):9535-9545. doi: 10.1002/chem.201701475. Epub 2017 Jun 9. [PubMed:28488778 ]
Lee S, Bae M, In J, Kim JH, Kim S: Asymmetric Total Synthesis of Lepadiformine C Using Memory of Chirality in an Intramolecular Ester Enolate Michael Addition. Org Lett. 2017 Jan 6;19(1):254-257. doi: 10.1021/acs.orglett.6b03550. Epub 2016 Dec 21. [PubMed:28001080 ]
Weidner K, Giroult A, Panchaud P, Renaud P: Efficient carboazidation of alkenes using a radical desulfonylative azide transfer process. J Am Chem Soc. 2010 Dec 15;132(49):17511-5. doi: 10.1021/ja1068036. Epub 2010 Nov 17. [PubMed:21082832 ]
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LOTUS database [Link]

Showing NP-Card for (5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline (NP0257728)

MOL for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)

3D MOL for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)

3D SDF for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)

3D-SDF for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)

PDB for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)

3D PDB for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)

SMILES for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)

INCHI for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)

Structure for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)

3D Structure for NP0257728 ((5r,7as,11as)-5-butyl-decahydro-1h-pyrrolo[2,1-j]quinoline)