NP-MRD: Showing NP-Card for 10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one (NP0148544)

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Record Information

Version

2.0

Created at

2022-09-02 04:18:30 UTC

Updated at

2022-09-02 04:18:30 UTC

NP-MRD ID

NP0148544

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one

Description

Alangiumkaloid B belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. 10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one is found in Alangium salviifolium. Based on a literature review very few articles have been published on Alangiumkaloid B.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   -1.7073   -2.7983   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -1.7624   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.9132   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -1.1638   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -0.2663   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    0.8630    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    1.1143    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    2.3304    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    3.0645    1.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    0.2138   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.4627    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212   -0.4268   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -1.5219   -0.8964 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -2.4864   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -2.2482   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -1.0338   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -0.7597   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.3666    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    0.5991    0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    1.2592    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.4155    1.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.9927    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.1205    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -2.0512   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -0.4653   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    1.5498    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    2.9288    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    2.0518    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    3.6811    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    1.3470    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -2.5339   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -3.5240   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -3.1310   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -2.3359   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -1.4454   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523    1.3913    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736    2.6542    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    1.7024    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  3 10  1  0
 23 12  1  0
 23 16  1  0
  9 29  1  0
  8 27  1  0
  8 28  1  0
 11 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
M  END


  Mrv1652309022206182D          

 23 26  0  0  0  0            999 V2000
    3.6850   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148544

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=C2C=C3N(CCC4=CC(O)=C(O)C=C34)C(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO4/c20-9-11-2-1-3-12-13(11)7-15-14-8-17(22)16(21)6-10(14)4-5-19(15)18(12)23/h1-3,6-8,20-22H,4-5,9H2

> <INCHI_KEY>
MHRNZUDCZCJZII-UHFFFAOYSA-N

> <FORMULA>
C18H15NO4

> <MOLECULAR_WEIGHT>
309.321

> <EXACT_MASS>
309.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.53276613892059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-5H-6-azatetraphen-5-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5112184279999998

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.528162293887394

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12239489122253

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9115860009934327

> <JCHEM_POLAR_SURFACE_AREA>
81.0

> <JCHEM_REFRACTIVITY>
88.1029

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       6.879  -3.013   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.870   3.971   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.862  -1.267   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.854  -2.431   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.342  -2.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.691   1.352   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   16   12                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₅NO₄

Average Mass

309.3210 Da

Monoisotopic Mass

309.10011 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC1=C2C=C3N(CCC4=CC(O)=C(O)C=C34)C(=O)C2=CC=C1

InChI Identifier

InChI=1S/C18H15NO4/c20-9-11-2-1-3-12-13(11)7-15-14-8-17(22)16(21)6-10(14)4-5-19(15)18(12)23/h1-3,6-8,20-22H,4-5,9H2

InChI Key

MHRNZUDCZCJZII-UHFFFAOYSA-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
Alangium salviifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
1-hydroxy-2-unsubstituted benzenoid
Pyridinone
Pyridine
Benzenoid
Heteroaromatic compound
Lactam
Azacycle
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Organic oxide
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
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

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

54763668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one (NP0148544)

MOL for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)

3D MOL for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)

3D SDF for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)

3D-SDF for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)

PDB for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)

3D PDB for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)

SMILES for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)

INCHI for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)

Structure for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)

3D Structure for NP0148544 (10,11-dihydroxy-1-(hydroxymethyl)-7,8-dihydro-6-azatetraphen-5-one)