NP-MRD: Showing NP-Card for 15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde (NP0288173)

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Record Information

Version

2.0

Created at

2022-09-09 17:46:33 UTC

Updated at

2022-09-09 17:46:33 UTC

NP-MRD ID

NP0288173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde

Description

15-Hydroxy-2,6,11,13-tetramethyl-16-(propan-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]Octadeca-2,9-diene-10-carbaldehyde belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde is found in Aleurodiscus mirabilis. Based on a literature review very few articles have been published on 15-hydroxy-2,6,11,13-tetramethyl-16-(propan-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]Octadeca-2,9-diene-10-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219462D          

 38 42  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092219462D          

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    8.4895   -2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8552   -3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400   -3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435   -3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -4.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1C(O)CC2(C)CC3(C)C(CC12)C(C)=C1CC(OC2OCC(O)C(O)C2O)C(C)C1CC=C3C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O7/c1-15(2)26-22-10-21-16(3)20-9-25(38-29-28(36)27(35)24(34)13-37-29)17(4)19(20)8-7-18(12-32)31(21,6)14-30(22,5)11-23(26)33/h7,12,15,17,19,21-29,33-36H,8-11,13-14H2,1-6H3

> <INCHI_KEY>
CDZNHIZHUOUKPS-UHFFFAOYSA-N

> <FORMULA>
C31H48O7

> <MOLECULAR_WEIGHT>
532.718

> <EXACT_MASS>
532.340003886

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.939446853201204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-hydroxy-2,6,11,13-tetramethyl-16-(propan-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,9-diene-10-carbaldehyde

> <JCHEM_LOGP>
2.565748498333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403221975401312

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246263295292543

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6913885940676278

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
145.25220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,9-diene-10-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.745  -1.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.943  -2.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.430  -3.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.462  -1.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.868  -2.527   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.203  -1.759   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.535  -2.531   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.533  -4.071   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.865  -4.844   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.200  -4.076   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.532  -4.848   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.203  -2.536   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.538  -1.768   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.870  -1.764   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.873  -0.224   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.704  -4.058   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.847  -5.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.198  -4.376   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.796  -5.863   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.461  -6.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.975  -6.229   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.035  -7.449   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.622  -8.873   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.207  -4.894   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.615  -6.316   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.719  -5.290   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.632  -4.199   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.077  -5.636   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.094  -4.277   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.544  -2.839   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.057  -2.438   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.743  -1.872   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.665  -0.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.958   0.503   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.294   0.368   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.033  -2.713   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.521  -2.317   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.608  -3.407   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14                                                            
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    3   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26   38                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   27   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37    2   24                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₇

Average Mass

532.7180 Da

Monoisotopic Mass

532.34000 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1C(O)CC2(C)CC3(C)C(CC12)C(C)=C1CC(OC2OCC(O)C(O)C2O)C(C)C1CC=C3C=O

InChI Identifier

InChI=1S/C31H48O7/c1-15(2)26-22-10-21-16(3)20-9-25(38-29-28(36)27(35)24(34)13-37-29)17(4)19(20)8-7-18(12-32)31(21,6)14-30(22,5)11-23(26)33/h7,12,15,17,19,21-29,33-36H,8-11,13-14H2,1-6H3

InChI Key

CDZNHIZHUOUKPS-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, 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
Aleurodiscus mirabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

162917075

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde (NP0288173)

MOL for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)

3D MOL for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)

3D SDF for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)

3D-SDF for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)

PDB for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)

3D PDB for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)

SMILES for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)

INCHI for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)

Structure for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)

3D Structure for NP0288173 (15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-2,9-diene-10-carbaldehyde)