NP-MRD: Showing NP-Card for 16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate (NP0263160)

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Record Information

Version

2.0

Created at

2022-09-08 06:15:07 UTC

Updated at

2022-09-08 06:15:08 UTC

NP-MRD ID

NP0263160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate

Description

16-(Acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]Hexadec-10-en-13-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate is found in Euphorbia villosa. Based on a literature review very few articles have been published on 16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]Hexadec-10-en-13-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208152D          

 35 39  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082208152D          

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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
  9 32  1  0  0  0  0
 25 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC(=O)C3=CC=CC=C3)C(C3OC3(C)CCC3C(C=C(C)C2=O)C3(C)C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O6/c1-16-14-21-20(27(21,4)5)12-13-28(6)25(34-28)22-23(33-18(3)30)17(2)15-29(22,24(16)31)35-26(32)19-10-8-7-9-11-19/h7-11,14,17,20-23,25H,12-13,15H2,1-6H3

> <INCHI_KEY>
KXWUYCUPBXTAIE-UHFFFAOYSA-N

> <FORMULA>
C29H36O6

> <MOLECULAR_WEIGHT>
480.601

> <EXACT_MASS>
480.251188879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.56235980296538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-13-yl benzoate

> <JCHEM_LOGP>
5.540664237000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208451135108753

> <JCHEM_POLAR_SURFACE_AREA>
82.2

> <JCHEM_REFRACTIVITY>
130.63349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-13-yl benzoate

> <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      -2.328  -6.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.666  -5.276   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.540  -4.008   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.131  -5.153   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.530  -3.763   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206  -2.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.733  -2.211   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.852  -1.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.243  -1.953   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.918  -0.448   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.451   0.023   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.689  -1.012   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.126   1.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.341   1.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.666   3.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.525   4.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.941   4.068   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.266   2.563   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.236  -0.776   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.387   0.509   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.708  -0.323   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.688   1.217   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.191  -0.737   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.215  -1.888   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.454  -3.409   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.833  -4.818   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.548  -5.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.008  -5.688   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.391  -7.180   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.649  -6.411   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.702  -4.872   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.044  -3.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.652  -2.441   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.035  -3.118   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.761  -1.373   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   19   32                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   28   32                                                  
CONECT   32   31    5    9                                                  
CONECT   33   25   24   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
16-(Acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0,.0,]hexadec-10-en-13-yl benzoic acid	Generator

Chemical Formula

C₂₉H₃₆O₆

Average Mass

480.6010 Da

Monoisotopic Mass

480.25119 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CC2(OC(=O)C3=CC=CC=C3)C(C3OC3(C)CCC3C(C=C(C)C2=O)C3(C)C)C1OC(C)=O

InChI Identifier

InChI=1S/C29H36O6/c1-16-14-21-20(27(21,4)5)12-13-28(6)25(34-28)22-23(33-18(3)30)17(2)15-29(22,24(16)31)35-26(32)19-10-8-7-9-11-19/h7-11,14,17,20-23,25H,12-13,15H2,1-6H3

InChI Key

KXWUYCUPBXTAIE-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
Euphorbia villosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Lathyrane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Ketone
Ether
Oxirane
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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
logP	5.54	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.63 m³·mol⁻¹	ChemAxon
Polarizability	52.56 Å³	ChemAxon

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

75995933

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate (NP0263160)

MOL for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)

3D MOL for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)

3D SDF for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)

3D-SDF for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)

PDB for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)

3D PDB for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)

SMILES for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)

INCHI for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)

Structure for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)

3D Structure for NP0263160 (16-(acetyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0²,⁴.0⁷,⁹]hexadec-10-en-13-yl benzoate)