NP-MRD: Showing NP-Card for dzununcanone (NP0200777)

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Record Information

Version

2.0

Created at

2022-09-04 19:41:28 UTC

Updated at

2022-09-04 19:41:28 UTC

NP-MRD ID

NP0200777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dzununcanone

Description

Dzununcanone belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. dzununcanone is found in Semialarium mexicanum. dzununcanone was first documented in 2007 (PMID: 17385912). Based on a literature review very few articles have been published on dzununcanone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221412D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042221412D          

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 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 29 28  1  1  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0200777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C1/C(=CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@]21C)C(=O)OC)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O5/c1-19(31)20-9-10-22-28(4,21(20)17-24(32)34-7)14-16-30(6)23-18-27(3,25(33)35-8)12-11-26(23,2)13-15-29(22,30)5/h9-10,17,23H,11-16,18H2,1-8H3/b21-17+/t23-,26-,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
RJLTUQKBCWHJFJ-ACCWSZCWSA-N

> <FORMULA>
C30H42O5

> <MOLECULAR_WEIGHT>
482.661

> <EXACT_MASS>
482.303224452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.16154776738888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,4aR,4bS,6aR,7Z,10bS,12aS)-8-acetyl-7-(2-methoxy-2-oxoethylidene)-3,4b,6a,10b,12a-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10b,11,12,12a-tetradecahydrochrysene-3-carboxylate

> <JCHEM_LOGP>
5.532519507333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.51468978079109

> <JCHEM_PKA_STRONGEST_BASIC>
-5.275971240950749

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
138.43510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,4aR,4bS,6aR,7Z,10bS,12aS)-8-acetyl-7-(2-methoxy-2-oxoethylidene)-3,4b,6a,10b,12a-pentamethyl-1,2,4,4a,5,6,11,12-octahydrochrysene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.132  -8.798   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.644  -8.507   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.148  -7.051   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.140  -5.887   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.660  -6.760   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644  -4.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.381  -5.313   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.636  -3.268   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.685  -2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.221  -1.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.758  -6.554   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.254  -5.258   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.226  -4.063   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.804  -6.697   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.324  -6.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.709  -5.596   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.197  -5.887   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.685  -6.178   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.172  -6.469   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   22   29                                                       
CONECT   29   28   18   30                                                  
CONECT   30   29   14   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   13    6   35                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Value	Source
3,24-Dinor-2,4-seco-4-oxo-friedelan-1(10),5,7-triene-2,29-dioic acid dimethylester	ChEBI
3,24-Dinor-2,4-seco-4-oxo-friedelan-1(10),5,7-triene-2,29-dioate dimethylester	Generator

Chemical Formula

C₃₀H₄₂O₅

Average Mass

482.6610 Da

Monoisotopic Mass

482.30322 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C1/C(=CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@]21C)C(=O)OC)C(C)=O

InChI Identifier

InChI=1S/C30H42O5/c1-19(31)20-9-10-22-28(4,21(20)17-24(32)34-7)14-16-30(6)23-18-27(3,25(33)35-8)12-11-26(23,2)13-15-29(22,30)5/h9-10,17,23H,11-16,18H2,1-8H3/b21-17+/t23-,26-,27-,28+,29-,30+/m1/s1

InChI Key

RJLTUQKBCWHJFJ-ACCWSZCWSA-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
Semialarium mexicanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

16-oxosteroids

Alternative Parents

Substituents

17-oxosteroid
16-oxosteroid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

methyl ester (CHEBI:65818 )
methyl ketone (CHEBI:65818 )
enoate ester (CHEBI:65818 )
tetracyclic triterpenoid (CHEBI:65818 )

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

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

28532977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70697753

PDB ID

Not Available

ChEBI ID

65818

Good Scents ID

Not Available

References

General References

Mena-Rejon GJ, Perez-Espadas AR, Moo-Puc RE, Cedillo-Rivera R, Bazzocchi IL, Jimenez-Diaz IA, Quijano L: Antigiardial activity of triterpenoids from root bark of Hippocratea excelsa. J Nat Prod. 2007 May;70(5):863-5. doi: 10.1021/np060559y. Epub 2007 Mar 27. [PubMed:17385912 ]
LOTUS database [Link]

Showing NP-Card for dzununcanone (NP0200777)

MOL for NP0200777 (dzununcanone)

3D MOL for NP0200777 (dzununcanone)

3D SDF for NP0200777 (dzununcanone)

3D-SDF for NP0200777 (dzununcanone)

PDB for NP0200777 (dzununcanone)

3D PDB for NP0200777 (dzununcanone)

SMILES for NP0200777 (dzununcanone)

INCHI for NP0200777 (dzununcanone)

Structure for NP0200777 (dzununcanone)

3D Structure for NP0200777 (dzununcanone)