NP-MRD: Showing NP-Card for Scorodocarpine B (NP0068910)

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Record Information

Version

2.0

Created at

2022-04-28 14:11:01 UTC

Updated at

2022-04-28 14:11:01 UTC

NP-MRD ID

NP0068910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scorodocarpine B

Description

Scorodocarpine B belongs to the class of organic compounds known as long-chain n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated to a long fatty acyl chain. Scorodocarpine B is found in Scorodocarpus borneensis. Based on a literature review very few articles have been published on Scorodocarpine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216112D          

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M  END

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M  END


  Mrv1652304282216112D          

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   12.4800    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1944    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9089    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6234    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3379    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0523    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7668    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    4.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
  4  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
 13 14  2  0  0  0  0
 13 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  0  0  0  0
 19 20  1  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)NCCC1=CNC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h9-10,22-23,26-27,34-35H,2-8,11-21,24-25H2,1H3,(H,33,36)/b10-9-

> <INCHI_KEY>
ABYYCAVICKVDQH-KTKRTIGZSA-N

> <FORMULA>
C32H52N2O2

> <MOLECULAR_WEIGHT>
496.78

> <EXACT_MASS>
496.402878922

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.506970691481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docos-13-enamide

> <ALOGPS_LOGP>
9.52

> <JCHEM_LOGP>
9.787137556666668

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.21736262306486

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.556518657729994

> <JCHEM_PKA_STRONGEST_BASIC>
-1.266182201992018

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
154.96010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docos-13-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -5.130   5.458   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.099   6.602   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.593   6.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.117   4.817   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.148   3.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.654   3.993   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.378   2.339   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.871   2.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.710   4.191   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.623   4.961   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.957   4.191   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.291   4.961   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.624   4.191   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.624   2.651   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.958   4.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.292   4.191   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.625   4.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.959   4.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.293   4.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.627   4.191   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.960   4.961   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.294   4.191   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.628   4.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.961   4.191   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.295   4.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.629   4.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.962   4.961   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.962   6.501   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.296   7.271   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.630   6.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.963   7.271   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.297   6.501   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.631   7.271   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.964   6.501   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.298   7.271   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.575   8.067   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
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                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36    2                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂N₂O₂

Average Mass

496.7800 Da

Monoisotopic Mass

496.40288 Da

IUPAC Name

(13Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docos-13-enamide

Traditional Name

(13Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docos-13-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCCCCCC(=O)NCCC1=CNC2=CC=C(O)C=C12

InChI Identifier

InChI=1S/C32H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h9-10,22-23,26-27,34-35H,2-8,11-21,24-25H2,1H3,(H,33,36)/b10-9-

InChI Key

ABYYCAVICKVDQH-KTKRTIGZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Scorodocarpus borneensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated to a long fatty acyl chain.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Long-chain N-acylserotonins

Alternative Parents

Substituents

Long-chain n-acylserotonin
3-alkylindole
Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	9.52	ALOGPS
logP	9.79	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	65.12 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	154.96 m³·mol⁻¹	ChemAxon
Polarizability	64.51 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027003

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101159107

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Scorodocarpine B (NP0068910)

MOL for NP0068910 (Scorodocarpine B)

3D MOL for NP0068910 (Scorodocarpine B)

3D SDF for NP0068910 (Scorodocarpine B)

3D-SDF for NP0068910 (Scorodocarpine B)

PDB for NP0068910 (Scorodocarpine B)

3D PDB for NP0068910 (Scorodocarpine B)

SMILES for NP0068910 (Scorodocarpine B)

INCHI for NP0068910 (Scorodocarpine B)

Structure for NP0068910 (Scorodocarpine B)

3D Structure for NP0068910 (Scorodocarpine B)