NP-MRD: Showing NP-Card for Supinenolone D (NP0077220)

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Record Information

Version

2.0

Created at

2022-04-28 22:21:43 UTC

Updated at

2022-04-28 22:21:43 UTC

NP-MRD ID

NP0077220

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Supinenolone D

Description

Supinenolone D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Supinenolone D is found in Euphorbia maculata and Euphorbia supina Rafin. Based on a literature review very few articles have been published on Supinenolone D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200212D          

 33 37  0  0  1  0            999 V2000
    5.3202    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    1.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0720    1.5104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4953    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    3.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.1934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5972    1.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0206    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    1.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3490    2.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9914    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 31  1  1  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292200212D          

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M  END
> <DATABASE_ID>
NP0077220

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O3/c1-17(2)18-9-10-21-27(18,5)13-14-29(7)25-19(31)15-22-26(3,4)23(33)11-12-28(22,6)24(25)20(32)16-30(21,29)8/h17-18,21-22H,9-16H2,1-8H3/t18-,21-,22+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
HAGQVUXLNARQFF-JLEISJNOSA-N

> <FORMULA>
C30H44O3

> <MOLECULAR_WEIGHT>
452.679

> <EXACT_MASS>
452.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.047722673206806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R,9R,10S,14S,19R)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-1(13)-ene-12,17,21-trione

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.575415968999998

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.988798534827758

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.971804293356556

> <JCHEM_PKA_STRONGEST_BASIC>
-6.813469453655243

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
132.27829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R,9R,10S,14S,19R)-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-1(13)-ene-12,17,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.931   1.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.681   2.866   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.220   2.890   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.890   4.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.351   4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.601   2.819   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.391   1.498   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.061   2.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.271   4.118   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.021   5.463   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.230   6.785   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.560   5.486   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.731   4.094   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.982   2.749   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.772   1.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.312   1.451   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.102   0.129   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.442   2.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.651   4.048   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.401   5.393   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.941   5.416   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.850   3.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.987   2.171   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.429   1.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.010   4.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.467   4.219   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.713   6.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.273   5.280   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.232   1.404   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.481   5.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.851   1.474   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.184   5.024   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.921   5.728   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   32   33                                             
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8   31                                             
CONECT    7    6    1                                                       
CONECT    8    6    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    9   14   21   30                                             
CONECT   14   13   15   18   29                                             
CONECT   15   14   16                                                       
CONECT   16   15    8   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19   24                                                  
CONECT   19   18   20   22   28                                             
CONECT   20   19   21                                                       
CONECT   21   20   13                                                       
CONECT   22   19   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   18                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   19                                                            
CONECT   29   14                                                            
CONECT   30   13                                                            
CONECT   31    6                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₃

Average Mass

452.6790 Da

Monoisotopic Mass

452.32905 Da

IUPAC Name

(2S,5R,6R,9R,10S,14S,19R)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-1(13)-ene-12,17,21-trione

Traditional Name

(2S,5R,6R,9R,10S,14S,19R)-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-1(13)-ene-12,17,21-trione

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O

InChI Identifier

InChI=1S/C30H44O3/c1-17(2)18-9-10-21-27(18,5)13-14-29(7)25-19(31)15-22-26(3,4)23(33)11-12-28(22,6)24(25)20(32)16-30(21,29)8/h17-18,21-22H,9-16H2,1-8H3/t18-,21-,22+,27-,28+,29-,30+/m1/s1

InChI Key

HAGQVUXLNARQFF-JLEISJNOSA-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
Euphorbia maculata	LOTUS Database	35616633
Euphorbia supina Rafin	Plant	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
6-oxosteroid
Oxosteroid
1-oxosteroid
Steroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	5.37	ALOGPS
logP	6.58	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	18.97	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.28 m³·mol⁻¹	ChemAxon
Polarizability	54.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

C00040411

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

14414433

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Supinenolone D (NP0077220)

MOL for NP0077220 (Supinenolone D)

3D MOL for NP0077220 (Supinenolone D)

3D SDF for NP0077220 (Supinenolone D)

3D-SDF for NP0077220 (Supinenolone D)

PDB for NP0077220 (Supinenolone D)

3D PDB for NP0077220 (Supinenolone D)

SMILES for NP0077220 (Supinenolone D)

INCHI for NP0077220 (Supinenolone D)

Structure for NP0077220 (Supinenolone D)

3D Structure for NP0077220 (Supinenolone D)