NP-MRD: Showing NP-Card for (+)-sielboldianin A (NP0332519)

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Record Information

Version

1.0

Created at

2024-02-20 08:00:34 UTC

Updated at

2024-04-19 10:10:17 UTC

NP-MRD ID

NP0332519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-sielboldianin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02202408002D          

 18 19  0  0  1  0            999 V2000
    2.9545    5.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    5.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    2.6067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8082    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    2.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    1.3372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2577    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C=C(C=C1)[C@@]1(C)CC[C@@H](O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-10-5-6-11(9-12(10)16)15(4)8-7-13(18-15)14(2,3)17/h5-6,9,13,16-17H,7-8H2,1-4H3/t13-,15-/m1/s1

> <INCHI_KEY>
ISLVTUNHTWXYHS-UKRRQHHQSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.338

> <EXACT_MASS>
250.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.47432114805752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methylphenol

> <JCHEM_LOGP>
2.8718365760000015

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.324503420421433

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.706628584157203

> <JCHEM_PKA_STRONGEST_BASIC>
-3.094266794245244

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
71.51610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-FEB-24         0                                  
HETATM    1  O   UNK     0       5.515  10.084   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.991   8.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.497   8.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.528   9.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.973   6.835   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.943   5.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.436   6.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.406   4.866   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.375   6.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.652   3.961   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.176   2.496   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.081   1.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.986   0.004   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.835   0.345   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.327   2.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.636   2.496   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.160   3.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.960   7.475   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10   17                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16    8                                                       
CONECT   18    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₃

Average Mass

250.3380 Da

Monoisotopic Mass

250.15689 Da

IUPAC Name

5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methylphenol

Traditional Name

5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methylphenol

CAS Registry Number

Not Available

SMILES

CC1=C(O)C=C(C=C1)[C@@]1(C)CC[C@@H](O1)C(C)(C)O

InChI Identifier

InChI=1S/C15H22O3/c1-10-5-6-11(9-12(10)16)15(4)8-7-13(18-15)14(2,3)17/h5-6,9,13,16-17H,7-8H2,1-4H3/t13-,15-/m1/s1

InChI Key

ISLVTUNHTWXYHS-UKRRQHHQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental)	xinyan_8339@126.com	Not Available	Not Available	2024-02-20	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental)	xinyan_8339@126.com	Not Available	Not Available	2024-02-20	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xinyan_8339@126.com	Not Available	Not Available	2024-02-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.133121014 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.624339468 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.623836405 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	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	2.87	ChemAxon
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.52 m³·mol⁻¹	ChemAxon
Polarizability	28.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for (+)-sielboldianin A (NP0332519)

MOL for NP0332519 ((+)-sielboldianin A)

3D MOL for NP0332519 ((+)-sielboldianin A)

3D SDF for NP0332519 ((+)-sielboldianin A)

3D-SDF for NP0332519 ((+)-sielboldianin A)

PDB for NP0332519 ((+)-sielboldianin A)

3D PDB for NP0332519 ((+)-sielboldianin A)

SMILES for NP0332519 ((+)-sielboldianin A)

INCHI for NP0332519 ((+)-sielboldianin A)

Structure for NP0332519 ((+)-sielboldianin A)

3D Structure for NP0332519 ((+)-sielboldianin A)