NP-MRD: Showing NP-Card for (±)-Blestanol K (NP0331631)

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Record Information

Version

2.0

Created at

2023-05-17 12:03:09 UTC

Updated at

2024-09-03 04:16:20 UTC

NP-MRD ID

NP0331631

Natural Product DOI

https://doi.org/10.57994/0619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(±)-Blestanol K

Description

(±)-Blestanol K belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on (±)-Blestanol K.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305172314032D          

 34 38  0  0  0  0            999 V2000
    3.8037    3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   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  2  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 18 34  1  0  0  0  0
  8 34  1  0  0  0  0
M  END


  Mrv1652305172314032D          

 34 38  0  0  0  0            999 V2000
    3.8037    3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   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  2  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 18 34  1  0  0  0  0
  8 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(C3=CC=C(O)C=C3)C3=C(CCC2=C(CC2=CC=C(O)C=C2)C(O)=C1)C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O5/c1-34-27-16-26(33)25(14-17-2-7-20(30)8-3-17)24-12-6-19-15-22(32)11-13-23(19)28(29(24)27)18-4-9-21(31)10-5-18/h2-5,7-11,13,15-16,28,30-33H,6,12,14H2,1H3

> <INCHI_KEY>
PCNQOIKGXUCERS-UHFFFAOYSA-N

> <FORMULA>
C29H26O5

> <MOLECULAR_WEIGHT>
454.522

> <EXACT_MASS>
454.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.92018620186523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-7-[(4-hydroxyphenyl)methyl]-4-methoxytricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-6,13-diol

> <JCHEM_LOGP>
6.768841262666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.772915863813985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.310059494902626

> <JCHEM_PKA_STRONGEST_BASIC>
-4.839366500135722

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
132.843

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-7-[(4-hydroxyphenyl)methyl]-4-methoxytricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-6,13-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-23         0                                  
HETATM    1  O   UNK     0       7.100   6.780   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.100   5.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.434   4.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.434   2.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.766   4.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.766   2.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.100   2.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.100   0.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.488  -0.048   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.830  -1.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.302  -2.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.431  -0.956   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.902  -1.410   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.088   0.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.617   0.999   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.870  -2.754   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.330  -2.754   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.370  -1.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.898  -2.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.556  -3.505   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.685  -4.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.156  -4.099   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.285  -5.146   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.942  -6.648   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.071  -7.695   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.471  -7.102   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.342  -6.054   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.770  -0.956   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.298  -1.410   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.112   0.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.584   0.999   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.926   2.500   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.798   3.548   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.713  -0.048   0.000  0.00  0.00           C+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   34                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16   10   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   18    8                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₆O₅

Average Mass

454.5220 Da

Monoisotopic Mass

454.17802 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2C(C3=CC=C(O)C=C3)C3=C(CCC2=C(CC2=CC=C(O)C=C2)C(O)=C1)C=C(O)C=C3

InChI Identifier

InChI=1S/C29H26O5/c1-34-27-16-26(33)25(14-17-2-7-20(30)8-3-17)24-12-6-19-15-22(32)11-13-23(19)28(29(24)27)18-4-9-21(31)10-5-18/h2-5,7-11,13,15-16,28,30-33H,6,12,14H2,1H3

InChI Key

PCNQOIKGXUCERS-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	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

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Sesquiterpenoid
Dibenzocycloheptene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

171344112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (±)-Blestanol K (NP0331631)

MOL for NP0331631 ((±)-Blestanol K)

3D MOL for NP0331631 ((±)-Blestanol K)

3D SDF for NP0331631 ((±)-Blestanol K)

3D-SDF for NP0331631 ((±)-Blestanol K)

PDB for NP0331631 ((±)-Blestanol K)

3D PDB for NP0331631 ((±)-Blestanol K)

SMILES for NP0331631 ((±)-Blestanol K)

INCHI for NP0331631 ((±)-Blestanol K)

Structure for NP0331631 ((±)-Blestanol K)

3D Structure for NP0331631 ((±)-Blestanol K)