NP-MRD: Showing NP-Card for Kansenone (NP0079970)

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Record Information

Version

2.0

Created at

2022-04-29 01:01:54 UTC

Updated at

2022-04-29 01:01:54 UTC

NP-MRD ID

NP0079970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kansenone

Description

Kansenone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Kansenone is found in Euphorbia kansui . Kansenone was first documented in 2003 (PMID: 12762796). Based on a literature review a small amount of articles have been published on kansenone (PMID: 23109850) (PMID: 35336645) (PMID: 26274958).

Structure

MOL 3D MOL SDF PDB SMILES InChI


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  5 29  1  6  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  2 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0079970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-12-17-30(8)26-22(13-16-29(21,30)7)28(6)15-14-25(32)27(4,5)24(28)18-23(26)31/h10,20-21,24-25,32H,9,11-18H2,1-8H3/t20-,21+,24+,25+,28-,29+,30-/m1/s1

> <INCHI_KEY>
TVMGQCAMNPECHD-KUABDJQUSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.7862933731745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
7.0393891596666665

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.703576392894806

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.618725644141033

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785519487579803

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
135.2379

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one

> <JCHEM_VEBER_RULE>
1

$$$$

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       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.554   7.103   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   30   31                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    8   13   18   28                                             
CONECT   13   12   14   16   27                                             
CONECT   14   13   15                                                       
CONECT   15   14    7                                                       
CONECT   16   13   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12                                                       
CONECT   19   16   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19                                                            
CONECT   27   13                                                            
CONECT   28   12                                                            
CONECT   29    5                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₂

Average Mass

440.7120 Da

Monoisotopic Mass

440.36543 Da

IUPAC Name

(2S,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one

Traditional Name

(2S,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one

CAS Registry Number

Not Available

SMILES

C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O

InChI Identifier

InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-12-17-30(8)26-22(13-16-29(21,30)7)28(6)15-14-25(32)27(4,5)24(28)18-23(26)31/h10,20-21,24-25,32H,9,11-18H2,1-8H3/t20-,21+,24+,25+,28-,29+,30-/m1/s1

InChI Key

TVMGQCAMNPECHD-KUABDJQUSA-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 kansui	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
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
7-oxosteroid
3-beta-hydroxysteroid
Steroid
Cyclohexenone
Cyclic alcohol
Ketone
Secondary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	6.75	ALOGPS
logP	7.04	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.62	ChemAxon
pKa (Strongest Basic)	-0.78	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	4	ChemAxon
Refractivity	135.24 m³·mol⁻¹	ChemAxon
Polarizability	54.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

C00044744

Chemspider ID

10258188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21629615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang L, Gao L, Li Z, Yan X, Yang Y, Tang Y, Cao Y, Ding A: Bio-guided isolation of the cytotoxic terpenoids from the roots of Euphorbia kansui against human normal cell lines L-O2 and GES-1. Int J Mol Sci. 2012;13(9):11247-11259. doi: 10.3390/ijms130911247. Epub 2012 Sep 10. [PubMed:23109850 ]
Wang LY, Wang NL, Yao XS, Miyata S, Kitanaka S: Euphane and tirucallane triterpenes from the roots of Euphorbia kansui and their in vitro effects on the cell division of Xenopus. J Nat Prod. 2003 May;66(5):630-3. doi: 10.1021/np0205396. [PubMed:12762796 ]
Saidu MB, Kusz N, Tsai YC, Vagvolgyi M, Berkecz R, Kokai D, Burian K, Hohmann J, Redei D: Triterpenes and Phenolic Compounds from Euphorbia deightonii with Antiviral Activity against Herpes Simplex Virus Type-2. Plants (Basel). 2022 Mar 13;11(6):764. doi: 10.3390/plants11060764. [PubMed:35336645 ]
Cheng F, Yang Y, Zhang L, Cao Y, Yao W, Tang Y, Ding A: A Natural Triterpene Derivative from Euphorbia kansui Inhibits Cell Proliferation and Induces Apoptosis against Rat Intestinal Epithelioid Cell Line in Vitro. Int J Mol Sci. 2015 Aug 12;16(8):18956-75. doi: 10.3390/ijms160818956. [PubMed:26274958 ]

Showing NP-Card for Kansenone (NP0079970)

MOL for NP0079970 (Kansenone)

3D MOL for NP0079970 (Kansenone)

3D SDF for NP0079970 (Kansenone)

3D-SDF for NP0079970 (Kansenone)

PDB for NP0079970 (Kansenone)

3D PDB for NP0079970 (Kansenone)

SMILES for NP0079970 (Kansenone)

INCHI for NP0079970 (Kansenone)

Structure for NP0079970 (Kansenone)

3D Structure for NP0079970 (Kansenone)