NP-MRD: Showing NP-Card for clavepictine b (NP0240276)

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Record Information

Version

2.0

Created at

2022-09-07 00:03:31 UTC

Updated at

2022-09-07 00:03:31 UTC

NP-MRD ID

NP0240276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

clavepictine b

Description

Clavepictine b belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. Thus, clavepictine b is considered to be a sphingoid base. clavepictine b is found in Clavelina picta. Based on a literature review very few articles have been published on Clavepictine b.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
    7.8117   -0.3078    2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   -0.5989    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    0.3679    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    0.1897   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    0.2522   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -0.6567   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -0.6900   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -0.3673    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -0.5646   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -0.7303   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.6027   -0.9800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9790   -0.2911   -2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -1.2406   -2.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670   -1.3506   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -0.1867   -0.4221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3052   -0.5904    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.6359    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    1.5247    1.5381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9538    2.2488    2.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.8129    1.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0353    1.9906    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713    0.2121   -0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381    0.0064    3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224   -1.2468    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    0.4584    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   -1.6398    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -0.4360    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    1.4262    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    0.3452   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250    0.9100   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672   -0.8108   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.0168   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    1.3101   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067   -1.6464   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.2388    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.0623   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    0.0012    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.3909    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -1.1699   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -1.7218   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -0.4138   -3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.7144   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -2.2269   -2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -0.8817   -3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709   -2.3427   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753   -1.3086   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    0.6891   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3033   -0.9810    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -1.3450    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119    0.3244    2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172    1.1032    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    2.2842    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    3.2052    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    0.1479    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    2.9085    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    1.7678    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    2.1870   -0.1250 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 11  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  6
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  6
 19 53  1  0
 20 54  1  1
 21 55  1  0
 21 56  1  0
 21 57  1  0
M  END


  Mrv1652309072202032D          

 22 23  0  0  1  0            999 V2000
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 15 22  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0240276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C\C=C\[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N12

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-10,12,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+,12-10+/t17-,18+,19-,20+/m0/s1

> <INCHI_KEY>
BWYKUGCLFVUKMC-PFAWIIGSSA-N

> <FORMULA>
C20H35NO

> <MOLECULAR_WEIGHT>
305.506

> <EXACT_MASS>
305.271864751

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.053870071198276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dien-1-yl]-4-methyl-octahydro-1H-quinolizin-3-ol

> <JCHEM_LOGP>
5.220051103000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.601152317822951

> <JCHEM_PKA_STRONGEST_BASIC>
9.515568742088334

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
97.55259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
clavepictine B

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      30.675  -3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      29.341   0.000   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   11   15                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₅NO

Average Mass

305.5060 Da

Monoisotopic Mass

305.27186 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C\C=C\[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N12

InChI Identifier

InChI=1S/C20H35NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-10,12,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+,12-10+/t17-,18+,19-,20+/m0/s1

InChI Key

BWYKUGCLFVUKMC-PFAWIIGSSA-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 picta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizines

Sub Class

Not Available

Direct Parent

Quinolizines

Alternative Parents

Substituents

Quinolizidine
Quinolizine
Piperidine
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Sphingoid base analogs (LMSP01080053 )

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

Not Available

Chemspider ID

8600642

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10425214

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for clavepictine b (NP0240276)

MOL for NP0240276 (clavepictine b)

3D MOL for NP0240276 (clavepictine b)

3D SDF for NP0240276 (clavepictine b)

3D-SDF for NP0240276 (clavepictine b)

PDB for NP0240276 (clavepictine b)

3D PDB for NP0240276 (clavepictine b)

SMILES for NP0240276 (clavepictine b)

INCHI for NP0240276 (clavepictine b)

Structure for NP0240276 (clavepictine b)

3D Structure for NP0240276 (clavepictine b)