NP-MRD: Showing NP-Card for Euphorbia factor L7b (NP0139071)

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Record Information

Version

1.0

Created at

2022-06-29 19:38:12 UTC

Updated at

2022-06-29 19:38:12 UTC

NP-MRD ID

NP0139071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Euphorbia factor L7b

Description

Euphorbia factor L7b belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Euphorbia factor L7b is found in Euphorbia lathyris. Euphorbia factor L7b is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506572D          

 42 45  0  0  0  0            999 V2000
    7.8103    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6419    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231    2.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7553   -0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161506572D          

 42 45  0  0  0  0            999 V2000
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    3.6194    0.3401    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -2.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981   -3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC(C)=O)C(C1OC(=O)C1=CC=CC=C1)C(OC(C)=O)C(COC(C)=O)=CCC1C(C=C(C)C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3

> <INCHI_KEY>
ARUXHDLPKVRONO-UHFFFAOYSA-N

> <FORMULA>
C33H40O9

> <MOLECULAR_WEIGHT>
580.674

> <EXACT_MASS>
580.267232868

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.20005340870196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,11-bis(acetyloxy)-10-[(acetyloxy)methyl]-3,6,6,14-tetramethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-13-yl benzoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
4.8121143423333335

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.536500917581193

> <JCHEM_POLAR_SURFACE_AREA>
122.27000000000001

> <JCHEM_REFRACTIVITY>
153.46620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,11-bis(acetyloxy)-10-[(acetyloxy)methyl]-3,6,6,14-tetramethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-13-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      14.579   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.039   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.134   3.556   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.830   4.612   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.237   5.238   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.398   6.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.483   4.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.134   1.064   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.610  -0.401   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.116  -0.721   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.147   0.424   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.592  -2.185   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.099  -2.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.574  -3.970   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.544  -5.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.038  -4.794   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.562  -3.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.248   0.635   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.466  -0.308   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.258  -1.834   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.475  -2.777   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.892  -3.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.772  -0.830   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.232  -0.830   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.756   0.635   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.740   3.193   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.740   1.427   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.677  -2.076   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.051  -3.483   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.956  -4.728   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.488  -4.567   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.330  -6.135   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   33                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   20                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    9   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    4   34                                                  
CONECT   34   33                                                            
CONECT   35   29   28   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   25   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
1,11-Bis(acetyloxy)-10-[(acetyloxy)methyl]-3,6,6,14-tetramethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-13-yl benzoic acid	Generator

Chemical Formula

C₃₃H₄₀O₉

Average Mass

580.6740 Da

Monoisotopic Mass

580.26723 Da

IUPAC Name

1,11-bis(acetyloxy)-10-[(acetyloxy)methyl]-3,6,6,14-tetramethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-13-yl benzoate

Traditional Name

1,11-bis(acetyloxy)-10-[(acetyloxy)methyl]-3,6,6,14-tetramethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-13-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC2(OC(C)=O)C(C1OC(=O)C1=CC=CC=C1)C(OC(C)=O)C(COC(C)=O)=CCC1C(C=C(C)C2=O)C1(C)C

InChI Identifier

InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3

InChI Key

ARUXHDLPKVRONO-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 lathyris	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
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.94	ALOGPS
logP	4.81	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	122.27 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	153.47 m³·mol⁻¹	ChemAxon
Polarizability	61.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

74962707

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Euphorbia factor L7b (NP0139071)

MOL for NP0139071 (Euphorbia factor L7b)

3D MOL for NP0139071 (Euphorbia factor L7b)

3D SDF for NP0139071 (Euphorbia factor L7b)

3D-SDF for NP0139071 (Euphorbia factor L7b)

PDB for NP0139071 (Euphorbia factor L7b)

3D PDB for NP0139071 (Euphorbia factor L7b)

SMILES for NP0139071 (Euphorbia factor L7b)

INCHI for NP0139071 (Euphorbia factor L7b)

Structure for NP0139071 (Euphorbia factor L7b)

3D Structure for NP0139071 (Euphorbia factor L7b)