NP-MRD: Showing NP-Card for 24-Methylenecycloartanol acetate (NP0140725)

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Record Information

Version

2.0

Created at

2022-06-29 21:48:53 UTC

Updated at

2022-06-29 21:48:53 UTC

NP-MRD ID

NP0140725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-Methylenecycloartanol acetate

Description

24-Methylenecycloartanol acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 24-Methylenecycloartanol acetate is found in Artocarpus kemando, Dracaena cinnabari, Euphorbia lateriflora, Euphorbia oxyphylla, Goniophlebium mengtzeense, Hoya australis, Ixeris chinensis, Litsea sericea, Populus tremuloides and Zea mays. 24-Methylenecycloartanol acetate was first documented in 2003 (PMID: 14526920). Based on a literature review very few articles have been published on 24-Methylenecycloartanol acetate (PMID: 15621595).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223482D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223482D          

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    1.6116    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 17 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 14 34  1  1  0  0  0
 13 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OC(C)=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h21,23,25-28H,3,10-20H2,1-2,4-9H3/t23-,25-,26+,27+,28+,30-,31+,32-,33+/m1/s1

> <INCHI_KEY>
BYIMYSSYXBYIBJ-LLSUAUSMSA-N

> <FORMULA>
C33H54O2

> <MOLECULAR_WEIGHT>
482.793

> <EXACT_MASS>
482.412380979

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      11.969   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.549   3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.075   2.809   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.020   4.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.545   3.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.126   2.388   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.491   5.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.016   4.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.910   6.457   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.604   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.032   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.757  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.542   0.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.065   1.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.072   3.032   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.556   2.761   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.033   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.026   0.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.502  -1.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.986  -1.585   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.994  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.517   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.040   2.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.524   2.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.008   1.947   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.485   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.478  -0.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.336  -1.712   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.696  -2.203   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.969   0.228   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.024   1.405   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.540   1.134   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.500   2.854   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.737   3.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.173  -1.089   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   35                                             
CONECT   14   13   10   15   34                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22   23                                             
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   17   23   24                                             
CONECT   23   22   17                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   21   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   14                                                            
CONECT   35   13                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
24-Methylenecycloartanol acetic acid	Generator

Chemical Formula

C₃₃H₅₄O₂

Average Mass

482.7930 Da

Monoisotopic Mass

482.41238 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OC(C)=O)C4(C)C

InChI Identifier

InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h21,23,25-28H,3,10-20H2,1-2,4-9H3/t23-,25-,26+,27+,28+,30-,31+,32-,33+/m1/s1

InChI Key

BYIMYSSYXBYIBJ-LLSUAUSMSA-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
Artocarpus kemando	LOTUS Database	35616633
Dracaena cinnabari	LOTUS Database	35616633
Euphorbia lateriflora	LOTUS Database	35616633
Euphorbia oxyphylla	LOTUS Database	35616633
Goniophlebium mengtzeense	LOTUS Database	35616633
Hoya australis	LOTUS Database	35616633
Ixeris chinensis	LOTUS Database	35616633
Litsea sericea	LOTUS Database	35616633
Populus tremuloides	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Steroid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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

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

28425430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13151740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ragasa CY, Ngo HT, Rideout JA: Terpenoids and sterols from Lagerstroemia speciosa. J Asian Nat Prod Res. 2005 Feb;7(1):7-12. doi: 10.1080/10286020310001596024. [PubMed:15621595 ]
Madureira AM, Ascenso JR, Valdeira L, Duarte A, Frade JP, Freitas G, Ferreira MJ: Evaluation of the antiviral and antimicrobial activities of triterpenes isolated from Euphorbia segetalis. Nat Prod Res. 2003 Oct;17(5):375-80. doi: 10.1080/14786410310001605841. [PubMed:14526920 ]

Showing NP-Card for 24-Methylenecycloartanol acetate (NP0140725)

MOL for NP0140725 (24-Methylenecycloartanol acetate)

3D MOL for NP0140725 (24-Methylenecycloartanol acetate)

3D SDF for NP0140725 (24-Methylenecycloartanol acetate)

3D-SDF for NP0140725 (24-Methylenecycloartanol acetate)

PDB for NP0140725 (24-Methylenecycloartanol acetate)

3D PDB for NP0140725 (24-Methylenecycloartanol acetate)

SMILES for NP0140725 (24-Methylenecycloartanol acetate)

INCHI for NP0140725 (24-Methylenecycloartanol acetate)

Structure for NP0140725 (24-Methylenecycloartanol acetate)

3D Structure for NP0140725 (24-Methylenecycloartanol acetate)