NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate (NP0165200)

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Record Information

Version

2.0

Created at

2022-09-03 00:15:43 UTC

Updated at

2022-09-03 00:15:43 UTC

NP-MRD ID

NP0165200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate

Description

CHEMBL3586077 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate is found in Pittosporum venulosum. Based on a literature review very few articles have been published on CHEMBL3586077.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202152D          

 30 31  0  0  1  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    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
   -2.1434   -2.0625    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  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   -1.2375    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
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
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  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 16 18  1  0  0  0  0
 19 16  1  1  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

     RDKit          3D

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    7.3645   -0.8601    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -1.5613    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -1.0034    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    0.5580    0.4077 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 65  1  0
 29 66  1  0
M  END


  Mrv1652309032202152D          

 30 31  0  0  1  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0165200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(C)(C)[C@@H]2CCC(C)=CC2)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O7/c1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17/h8-9,15,17-20,22,25H,10-12H2,1-7H3/b14-8-/t15-,17+,18+,19+,20-,22+/m1/s1

> <INCHI_KEY>
FEKXOQQBOGOFSV-SRQMRGMMSA-N

> <FORMULA>
C23H36O7

> <MOLECULAR_WEIGHT>
424.534

> <EXACT_MASS>
424.246103499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.617381688512786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.104434473666666

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.104323724605887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627968802857385

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
112.31280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.770  -4.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.770  -7.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   14    8   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆O₇

Average Mass

424.5340 Da

Monoisotopic Mass

424.24610 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(C)(C)[C@@H]2CCC(C)=CC2)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C23H36O7/c1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17/h8-9,15,17-20,22,25H,10-12H2,1-7H3/b14-8-/t15-,17+,18+,19+,20-,22+/m1/s1

InChI Key

FEKXOQQBOGOFSV-SRQMRGMMSA-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
Pittosporum venulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.08	ALOGPS
logS	-3.7	ALOGPS

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

59007010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122180070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate (NP0165200)

MOL for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)

PDB for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)

Structure for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0165200 ((2s,3r,4s,5s,6r)-3-(acetyloxy)-5-hydroxy-6-methyl-2-({2-[(1r)-4-methylcyclohex-3-en-1-yl]propan-2-yl}oxy)oxan-4-yl (2z)-2-methylbut-2-enoate)