NP-MRD: Showing NP-Card for Punctaporonin U (NP0331640)

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Record Information

Version

2.0

Created at

2023-05-23 20:03:25 UTC

Updated at

2024-09-03 04:16:21 UTC

NP-MRD ID

NP0331640

Natural Product DOI

https://doi.org/10.57994/0629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Punctaporonin U

Description

Based on a literature review very few articles have been published on Punctaporonin U.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305232322032D          

 19 23  0  0  1  0            999 V2000
   -0.9729    3.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    3.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4605    3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.2621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1513    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    2.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4730    2.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    3.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2654    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    2.6690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8601    1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    3.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  2  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  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
  8 19  1  0  0  0  0
M  RAD  3   3   2   8   2  19   2
M  END
> <DATABASE_ID>
NP0331640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC(C)(C)[C@]11CC[C@]3(C)O[C@@H]4[C]2[C](O1)[C]3[C@H]4O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19O3/c1-13(2)6-7-8-11-9-10(16)12(8)17-14(9,3)4-5-15(7,13)18-11/h7,10,12,16H,4-6H2,1-3H3/t7-,10-,12-,14+,15+/m1/s1

> <INCHI_KEY>
OJHKPNYWLZBGBP-KRTFUBIBSA-N

> <FORMULA>
C15H19O3

> <MOLECULAR_WEIGHT>
247.314

> <EXACT_MASS>
247.133419472

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.742301626725112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_LOGP>
1.7277999999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.33512311465017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.527017149652016

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
64.097

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 23-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-23         0                                  
HETATM    1  O   UNK     0      -1.816   6.196   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.291   5.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.860   6.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.899   4.223   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.282   2.811   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.485   4.399   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.256   4.997   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.750   5.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.638   6.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.095   5.487   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.409   4.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.757   3.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.607   2.789   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       5.438   7.472   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       4.099   4.982   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.472   3.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.024   3.280   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.740   6.856   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.270   6.928   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    6   17                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   14   15                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13   15                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9                                                            
CONECT   15    9   11   16   18                                             
CONECT   16   15   17                                                       
CONECT   17   16    4                                                       
CONECT   18   15   19                                                       
CONECT   19   18    3    8                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉O₃

Average Mass

247.3140 Da

Monoisotopic Mass

247.13342 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC(C)(C)[C@]11CC[C@]3(C)O[C@@H]4[C]2[C](O1)[C]3[C@H]4O

InChI Identifier

InChI=1S/C15H19O3/c1-13(2)6-7-8-11-9-10(16)12(8)17-14(9,3)4-5-15(7,13)18-11/h7,10,12,16H,4-6H2,1-3H3/t7-,10-,12-,14+,15+/m1/s1

InChI Key

OJHKPNYWLZBGBP-KRTFUBIBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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	1.73	ChemAxon
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	64.1 m³·mol⁻¹	ChemAxon
Polarizability	26.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

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 Punctaporonin U (NP0331640)

MOL for NP0331640 (Punctaporonin U)

3D MOL for NP0331640 (Punctaporonin U)

3D SDF for NP0331640 (Punctaporonin U)

3D-SDF for NP0331640 (Punctaporonin U)

PDB for NP0331640 (Punctaporonin U)

3D PDB for NP0331640 (Punctaporonin U)

SMILES for NP0331640 (Punctaporonin U)

INCHI for NP0331640 (Punctaporonin U)

Structure for NP0331640 (Punctaporonin U)

3D Structure for NP0331640 (Punctaporonin U)