NP-MRD: Showing NP-Card for (1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde (NP0270868)

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Record Information

Version

2.0

Created at

2022-09-08 16:57:33 UTC

Updated at

2022-09-08 16:57:33 UTC

NP-MRD ID

NP0270868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

Description

(1S,4R,6S,7E,11R,12R)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]Nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. (1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde is found in Eucalyptus globulus. Based on a literature review very few articles have been published on (1S,4R,6S,7E,11R,12R)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]Nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218572D          

 33 36  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082218572D          

 33 36  0  0  1  0            999 V2000
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 23 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1[C@H]2CC\C(C)=C\[C@H]3[C@@H](CC[C@]2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17-,20-,21-,22+,28+/m1/s1

> <INCHI_KEY>
AGTXIGWLMDUUMQ-FJJNGJRTSA-N

> <FORMULA>
C28H38O5

> <MOLECULAR_WEIGHT>
454.607

> <EXACT_MASS>
454.271924324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.429052764925885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,6S,7E,11R,12R)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0^{4,6}.0^{13,18}]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

> <JCHEM_LOGP>
8.009095083333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.381423993161743

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.881002486490949

> <JCHEM_PKA_STRONGEST_BASIC>
-4.947314888413601

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
132.2325

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,6S,7E,11R,12R)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0^{4,6}.0^{13,18}]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      11.522   7.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.960   7.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.498   7.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.197   6.278   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.358   4.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.820   5.067   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.121   6.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.583   6.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.282   5.148   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.744   5.229   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.206   5.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.367   4.018   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.066   2.646   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.228   1.354   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.830   4.099   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.991   2.807   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.131   5.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.593   5.551   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.754   4.260   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.969   6.762   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.270   8.134   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.507   6.681   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.346   7.973   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.647   9.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.486  10.637   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.787  12.009   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.024  10.556   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.884   7.892   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.723   9.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.261   9.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.896   4.906   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.472   3.478   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.435   4.959   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   28                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23    8   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    2                                                       
CONECT   31    5    4   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₅

Average Mass

454.6070 Da

Monoisotopic Mass

454.27192 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1[C@H]2CC\C(C)=C\[C@H]3[C@@H](CC[C@]2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C3(C)C

InChI Identifier

InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17-,20-,21-,22+,28+/m1/s1

InChI Key

AGTXIGWLMDUUMQ-FJJNGJRTSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Eucalyptus globulus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Aryl-aldehyde
Alkyl aryl ether
Benzenoid
Vinylogous acid
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

28288459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163186239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde (NP0270868)

MOL for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)

3D MOL for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)

3D SDF for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)

3D-SDF for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)

PDB for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)

3D PDB for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)

SMILES for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)

INCHI for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)

Structure for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)

3D Structure for NP0270868 ((1s,4r,6s,7e,11r,12r)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde)