NP-MRD: Showing NP-Card for scolopenoline B (NP0332660)

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Record Information

Version

2.0

Created at

2024-03-17 14:47:50 UTC

Updated at

2024-11-01 01:38:52 UTC

NP-MRD ID

NP0332660

Natural Product DOI

https://doi.org/10.57994/1920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scolopenoline B

Description

scolopenoline B was first documented in 2024 (PMID: 38600744). Based on a literature review very few articles have been published on scolopenoline B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03172414472D          

 25 27  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    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  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332660

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CCNC2=CC=NC3=C2C=CC=C3OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O5S/c20-13-6-4-12(5-7-13)8-10-18-15-9-11-19-17-14(15)2-1-3-16(17)24-25(21,22)23/h1-7,9,11,20H,8,10H2,(H,18,19)(H,21,22,23)

> <INCHI_KEY>
MYHPYBVMVOEHGU-UHFFFAOYSA-N

> <FORMULA>
C17H16N2O5S

> <MOLECULAR_WEIGHT>
360.38

> <EXACT_MASS>
360.077992797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.079058980256555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{[2-(4-hydroxyphenyl)ethyl]amino}quinolin-8-yl)oxidanesulfonic acid

> <JCHEM_LOGP>
0.016754832946608393

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.249980057214529

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0700679308075522

> <JCHEM_PKA_STRONGEST_BASIC>
6.144581492617466

> <JCHEM_POLAR_SURFACE_AREA>
108.75

> <JCHEM_REFRACTIVITY>
93.4943

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[2-(4-hydroxyphenyl)ethyl]amino}quinolin-8-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-24         0                                  
HETATM    1  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       4.001  -5.390   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.231  -6.724   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.771  -4.056   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    4    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₆N₂O₅S

Average Mass

360.3800 Da

Monoisotopic Mass

360.07799 Da

IUPAC Name

(4-{[2-(4-hydroxyphenyl)ethyl]amino}quinolin-8-yl)oxidanesulfonic acid

Traditional Name

(4-{[2-(4-hydroxyphenyl)ethyl]amino}quinolin-8-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCNC2=CC=NC3=C2C=CC=C3OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C17H16N2O5S/c20-13-6-4-12(5-7-13)8-10-18-15-9-11-19-17-14(15)2-1-3-16(17)24-25(21,22)23/h1-7,9,11,20H,8,10H2,(H,18,19)(H,21,22,23)

InChI Key

MYHPYBVMVOEHGU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	hubinyuan2018@163.com	Shenzhen University	Hu Bin-Yuan	2024-03-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	hubinyuan2018@163.com	Shenzhen University	Hu Bin-Yuan	2024-03-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	hubinyuan2018@163.com	Shenzhen University	Hu Bin-Yuan	2024-03-17	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	hubinyuan2018@163.com	Shenzhen University	Hu Bin-Yuan	2024-03-17	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	hubinyuan2018@163.com	Shenzhen University	Hu Bin-Yuan	2024-03-17	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	hubinyuan2018@163.com	Shenzhen University	Hu Bin-Yuan	2024-03-17	View Spectrum

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	0.017	ChemAxon
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	6.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.49 m³·mol⁻¹	ChemAxon
Polarizability	36.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Hu BY, Sun WM, Tao CT, Li SH, Gao Q, Yan YM, Cheng YX: Structurally Diverse Alkaloids with Anti-Renal-Fibrosis Activity from the Centipede Scolopendra subspinipes mutilans. J Nat Prod. 2024 Apr 26;87(4):1103-1115. doi: 10.1021/acs.jnatprod.4c00044. Epub 2024 Apr 10. [PubMed:38600744 ]

Showing NP-Card for scolopenoline B (NP0332660)

MOL for NP0332660 (scolopenoline B)

3D MOL for NP0332660 (scolopenoline B)

3D SDF for NP0332660 (scolopenoline B)

3D-SDF for NP0332660 (scolopenoline B)

PDB for NP0332660 (scolopenoline B)

3D PDB for NP0332660 (scolopenoline B)

SMILES for NP0332660 (scolopenoline B)

INCHI for NP0332660 (scolopenoline B)

Structure for NP0332660 (scolopenoline B)

3D Structure for NP0332660 (scolopenoline B)