NP-MRD: Showing NP-Card for 2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one (NP0065764)

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Record Information

Version

2.0

Created at

2022-04-28 09:57:43 UTC

Updated at

2022-04-28 09:57:43 UTC

NP-MRD ID

NP0065764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one

Description

Tedanin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, tedanin is considered to be an isoprenoid. 2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one is found in Clathria frondifera, Tedania anhelans and Tedania digitata. Based on a literature review very few articles have been published on Tedanin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211572D          

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M  END

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M  END


  Mrv1652304282211572D          

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    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 16 17  2  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 25 37  1  0  0  0  0
 21 38  1  0  0  0  0
 16 39  1  0  0  0  0
 12 40  1  0  0  0  0
  5 41  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(C)=C(C)C=C1)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O2/c1-28(17-13-19-30(3)21-24-36-25-23-32(5)33(6)34(36)7)15-11-12-16-29(2)18-14-20-31(4)22-26-37-35(8)39(42)38(41)27-40(37,9)10/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,28-15+,29-16+,30-19+,31-20+

> <INCHI_KEY>
PSERCYDQQNQSDV-QQPMRPJESA-N

> <FORMULA>
C40H48O2

> <MOLECULAR_WEIGHT>
560.822

> <EXACT_MASS>
560.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
71.81716655757295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
8.47

> <JCHEM_LOGP>
10.666315827333332

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.166671817462971

> <JCHEM_PKA_STRONGEST_BASIC>
-3.281357747041697

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
195.27820000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.337 -27.720   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.614 -21.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.060 -21.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004 -26.180   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   41                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29                                                            
CONECT   37   25                                                            
CONECT   38   21                                                            
CONECT   39   16                                                            
CONECT   40   12                                                            
CONECT   41    5                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₂

Average Mass

560.8220 Da

Monoisotopic Mass

560.36543 Da

IUPAC Name

6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexa-2,5-dien-1-one

Traditional Name

6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(C)=C(C)C=C1)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C

InChI Identifier

InChI=1S/C40H48O2/c1-28(17-13-19-30(3)21-24-36-25-23-32(5)33(6)34(36)7)15-11-12-16-29(2)18-14-20-31(4)22-26-37-35(8)39(42)38(41)27-40(37,9)10/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,28-15+,29-16+,30-19+,31-20+

InChI Key

PSERCYDQQNQSDV-QQPMRPJESA-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
Clathria frondifera	Animalia	KNApSAcK
Tedania anhelans	LOTUS Database	35616633
Tedania digitata	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Styrene
Benzenoid
Monocyclic benzene moiety
Cyclic ketone
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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
logP	8.47	ALOGPS
logP	10.67	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.28 m³·mol⁻¹	ChemAxon
Polarizability	71.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00022987

Chemspider ID

10470149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23425054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one (NP0065764)

MOL for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)

3D MOL for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)

3D SDF for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)

3D-SDF for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)

PDB for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)

3D PDB for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)

SMILES for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)

INCHI for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)

Structure for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)

3D Structure for NP0065764 (2,3-Didehydro-3-hydroxy-beta,khi-caroten-4-one)