NP-MRD: Showing NP-Card for Stellettamide C (NP0082623)

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Record Information

Version

2.0

Created at

2022-04-29 03:42:04 UTC

Updated at

2022-04-29 03:42:04 UTC

NP-MRD ID

NP0082623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stellettamide C

Description

Stellettamide C is found in Stelletta sp.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292205422D          

 29 30  0  0  1  0            999 V2000
   -3.2077    4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9527    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.4422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    3.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4481    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8770    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    2.4972    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  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 16 28  1  0  0  0  0
  5 29  1  1  0  0  0
M  END


  Mrv1652304292205422D          

 29 30  0  0  1  0            999 V2000
   -3.2077    4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9527    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.4422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    3.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4481    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8770    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    2.4972    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  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 16 28  1  0  0  0  0
  5 29  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0082623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC(=O)NC[C@@H]1CC[N@]2(C)CCCC[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C26H45N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15,24-25H,6-9,11,13-14,16-20H2,1-5H3,(H,27,29)/b22-12+,23-15+/t24-,25+/m0/s1

> <INCHI_KEY>
ZJENXILSQMQWIV-BTNZQEKISA-N

> <FORMULA>
C26H45N2O

> <MOLECULAR_WEIGHT>
401.659

> <EXACT_MASS>
401.353189077

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.23352266575504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,7E)-N-{[(1S,4S,8aR)-4-methyl-octahydro-4lambda4-indolizin-1-yl]methyl}-4,8,12-trimethyltrideca-3,7,11-trienamide

> <ALOGPS_LOGP>
2.15

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
139.49040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,7E)-N-{[(1S,4S,8aR)-4-methyl-octahydro-4lambda4-indolizin-1-yl]methyl}-4,8,12-trimethyltrideca-3,7,11-trienamide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -5.988   7.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.957   8.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.451   8.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.975   7.052   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.005   5.907   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.512   6.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.235   4.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.729   4.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.568   6.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.234   7.195   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.099   6.425   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.433   7.195   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.433   8.735   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.767   6.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.100   7.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.434   6.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.768   7.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.101   6.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.435   7.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.769   6.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.102   7.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.436   6.425   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.770   7.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.103   6.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.437   7.195   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.103   4.885   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.769   4.885   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.434   4.885   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.911   4.661   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20                                                            
CONECT   28   16                                                            
CONECT   29    5                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₅N₂O

Average Mass

401.6590 Da

Monoisotopic Mass

401.35319 Da

IUPAC Name

(3E,7E)-N-{[(1S,4S,8aR)-4-methyl-octahydro-4lambda4-indolizin-1-yl]methyl}-4,8,12-trimethyltrideca-3,7,11-trienamide

Traditional Name

(3E,7E)-N-{[(1S,4S,8aR)-4-methyl-octahydro-4lambda4-indolizin-1-yl]methyl}-4,8,12-trimethyltrideca-3,7,11-trienamide

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC(=O)NC[C@@H]1CC[N@]2(C)CCCC[C@H]12

InChI Identifier

InChI=1S/C26H45N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15,24-25H,6-9,11,13-14,16-20H2,1-5H3,(H,27,29)/b22-12+,23-15+/t24-,25+/m0/s1

InChI Key

ZJENXILSQMQWIV-BTNZQEKISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stelletta sp.	Animalia	KNApSAcK

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	2.15	ALOGPS
logS	-5.8	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.49 m³·mol⁻¹	ChemAxon
Polarizability	51.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Stellettamide C (NP0082623)

MOL for NP0082623 (Stellettamide C)

3D MOL for NP0082623 (Stellettamide C)

3D SDF for NP0082623 (Stellettamide C)

3D-SDF for NP0082623 (Stellettamide C)

PDB for NP0082623 (Stellettamide C)

3D PDB for NP0082623 (Stellettamide C)

SMILES for NP0082623 (Stellettamide C)

INCHI for NP0082623 (Stellettamide C)

Structure for NP0082623 (Stellettamide C)

3D Structure for NP0082623 (Stellettamide C)