NP-MRD: Showing NP-Card for 1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate (NP0339017)

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Record Information

Version

2.0

Created at

2024-09-11 19:16:04 UTC

Updated at

2024-09-11 19:16:05 UTC

NP-MRD ID

NP0339017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate

Description

Based on a literature review very few articles have been published on 1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262321482D          

 26 28  0  0  0  0            999 V2000
    8.3732  -13.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982  -13.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107  -14.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982  -15.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357  -14.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482  -13.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482  -15.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357  -15.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6732  -15.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -14.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -15.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107  -15.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3232  -16.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107  -17.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -17.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6732  -16.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8662  -16.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7799  -17.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1125  -17.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988  -18.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9525  -19.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6199  -18.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5336  -17.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1482  -16.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5607  -17.2088    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5607  -15.7799    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  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
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  1  25  -1
M  END


  Mrv2104 05262321482D          

 26 28  0  0  0  0            999 V2000
    8.3732  -13.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982  -13.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107  -14.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982  -15.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357  -14.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482  -13.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482  -15.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357  -15.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6732  -15.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -14.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -15.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107  -15.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3232  -16.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107  -17.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -17.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6732  -16.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8662  -16.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7799  -17.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1125  -17.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988  -18.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9525  -19.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6199  -18.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5336  -17.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1482  -16.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5607  -17.2088    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5607  -15.7799    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  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
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
NP0339017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(O)C(O)C(O)C1NC(CC2=C1NC1=C2C=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-24H,5-6H2,(H,25,26)/p-1

> <INCHI_KEY>
LCHFAYIGHOVWSA-UHFFFAOYNA-M

> <FORMULA>
C17H21N2O7

> <MOLECULAR_WEIGHT>
365.363

> <EXACT_MASS>
365.135424604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84941636313234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,2,3,4,5-pentahydroxypentyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

> <JCHEM_LOGP>
-4.103012188539728

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.605675292218736

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0379020857182546

> <JCHEM_PKA_STRONGEST_BASIC>
6.549390178418132

> <JCHEM_POLAR_SURFACE_AREA>
169.1

> <JCHEM_REFRACTIVITY>
100.05909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2,3,4,5-pentahydroxypentyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      15.630 -25.455   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.170 -25.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.940 -26.788   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.170 -28.122   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.480 -26.788   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.250 -25.455   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.250 -28.122   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.480 -29.456   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.790 -28.122   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.560 -26.788   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.560 -29.456   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      24.100 -29.456   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      24.870 -30.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.100 -32.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.560 -32.123   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.790 -30.790   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      20.284 -31.110   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      20.122 -32.641   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.877 -33.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.038 -35.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.445 -35.704   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.690 -34.799   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.529 -33.268   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.410 -30.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      27.180 -32.123   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      27.180 -29.456   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   15   18   22                                                  
CONECT   24   13   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-b-carboline-3-carboxylate	Generator
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-b-carboline-3-carboxylic acid	Generator
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid	Generator
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-β-carboline-3-carboxylate	Generator
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid	Generator

Chemical Formula

C₁₇H₂₁N₂O₇

Average Mass

365.3630 Da

Monoisotopic Mass

365.13542 Da

IUPAC Name

1-(1,2,3,4,5-pentahydroxypentyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Traditional Name

1-(1,2,3,4,5-pentahydroxypentyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(O)C1NC(CC2=C1NC1=C2C=CC=C1)C([O-])=O

InChI Identifier

InChI=1/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-24H,5-6H2,(H,25,26)/p-1

InChI Key

LCHFAYIGHOVWSA-UHFFFAOYNA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	-4.1	ChemAxon
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	6.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.06 m³·mol⁻¹	ChemAxon
Polarizability	36.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate (NP0339017)

MOL for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)

3D MOL for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)

3D SDF for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)

3D-SDF for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)

PDB for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)

3D PDB for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)

SMILES for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)

INCHI for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)

Structure for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)

3D Structure for NP0339017 (1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate)