NP-MRD: Showing NP-Card for Pulverochromenol (NP0051430)

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Record Information

Version

2.0

Created at

2022-04-27 22:47:59 UTC

Updated at

2022-04-27 22:47:59 UTC

NP-MRD ID

NP0051430

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pulverochromenol

Description

Pulverochromenol belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Pulverochromenol is found in Cneorum pulverulentum and Cneorum tricoccum. Based on a literature review very few articles have been published on Pulverochromenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.2978    3.4135    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    3.1313   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    4.0354   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.1286   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1960    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -0.2238    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.8680    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.1962   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -2.8860   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -2.2319   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -2.9317   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -4.1251   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -2.2267   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -0.9115    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.2376    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811   -1.1408    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -0.2771    0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.9189    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -2.7795   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -2.1127   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -0.7039    0.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0066    0.1630   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361   -0.6456    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.1540    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    2.7021   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    4.4586   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    3.4314    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    3.7393   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    5.0637   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    3.9610   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    2.0085   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    1.5263    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.2431    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -3.9118   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -2.7705   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363    0.3618    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880    0.4904   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -1.6665    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -3.8176   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -2.6276   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    0.9496   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -0.4919   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642    0.6680   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -1.4363    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    0.3727    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -0.7510    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6 18  2  0
 18 17  1  0
 17 14  1  0
 14 15  1  0
 15 16  1  0
 14 13  2  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7 24  1  0
 24 21  1  0
 21 22  1  6
 21 23  1  0
 21 20  1  0
 20 19  2  0
  7  6  1  0
 10 18  1  0
 19  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 13 35  1  0
  9 34  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 20 40  1  0
 19 39  1  0
M  END


  Mrv1652304282200472D          

 24 26  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.6996    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    0.8250    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
    2.8579   -1.6500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   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 O   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  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  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
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051430

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC(CO)=CC(=O)C2=CC2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3

> <INCHI_KEY>
GTKAFJOQXBXVJD-UHFFFAOYSA-N

> <FORMULA>
C20H22O4

> <MOLECULAR_WEIGHT>
326.392

> <EXACT_MASS>
326.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.93813354048343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4538337039999996

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.210810389723719

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86283944520828

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0833277408615087

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
97.2871

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pulverochromenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.541  -0.054   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.818  -1.306   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11    1   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₄

Average Mass

326.3920 Da

Monoisotopic Mass

326.15181 Da

IUPAC Name

2-(hydroxymethyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

pulverochromenol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC(CO)=CC(=O)C2=CC2=C1OC(C)(C)C=C2

InChI Identifier

InChI=1S/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3

InChI Key

GTKAFJOQXBXVJD-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cneorum pulverulentum	Plant	KNApSAcK
Cneorum tricoccum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranochromenes

Alternative Parents

Substituents

Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Ether
Oxacycle
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

chromenes (CHEBI:8637 )
chromones (C09031 )

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	3.37	ALOGPS
logP	3.45	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.29 m³·mol⁻¹	ChemAxon
Polarizability	35.94 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002443

Chemspider ID

390546

KEGG Compound ID

C09031

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441982

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pulverochromenol (NP0051430)

MOL for NP0051430 (Pulverochromenol)

3D MOL for NP0051430 (Pulverochromenol)

3D SDF for NP0051430 (Pulverochromenol)

3D-SDF for NP0051430 (Pulverochromenol)

PDB for NP0051430 (Pulverochromenol)

3D PDB for NP0051430 (Pulverochromenol)

SMILES for NP0051430 (Pulverochromenol)

INCHI for NP0051430 (Pulverochromenol)

Structure for NP0051430 (Pulverochromenol)

3D Structure for NP0051430 (Pulverochromenol)