NP-MRD: Showing NP-Card for Yucalexin P-17 (NP0141115)

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Record Information

Version

1.0

Created at

2022-06-29 22:11:44 UTC

Updated at

2022-06-29 22:11:44 UTC

NP-MRD ID

NP0141115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Yucalexin P-17

Description

Yucalexin P-17 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. It was first documented in 2008 (PMID: 18179177). Based on a literature review a significant number of articles have been published on yucalexin P-17 (PMID: 35868852) (PMID: 35868851) (PMID: 35868850) (PMID: 35868849).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.1886    0.8258   -2.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -0.2520   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -0.0788   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8357    0.1591    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    1.0089    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    0.7623    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    1.8775    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    1.7995    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.3589    0.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0124    0.3586    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3323    1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    1.6393   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -0.7894   -0.4833 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6173   -0.5194   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -1.9730   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -3.0029    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -1.8070   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.4707   -0.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2552    0.2363   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.5974    0.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5242   -1.6503    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -1.3434    0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7940   -2.4140    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    0.7110   -3.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    1.8050   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -1.2655   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -0.3449    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    1.2455    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -0.3058   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    2.0113    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    2.8662    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    1.7559    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    2.1815   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    2.3996    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.0688    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    0.3088    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -0.5496    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    1.2215    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.4238   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    2.4439    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.8870   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -1.0867   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.0762   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -1.9840   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -2.6564   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.5607   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    1.0633   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -0.5670   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -0.8650    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -1.7528   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -2.6333    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.1248    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -3.2020    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  3  1  0
  3  4  1  0
  3  2  1  6
  2  1  2  3
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 18  1  0
  6 20  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 14 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  1
 21 50  1  0
 21 51  1  0
 22 52  1  1
 23 53  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
M  END


  Mrv1652306302200112D          

 23 25  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
  2 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  1  0  0  0
 13 18  1  6  0  0  0
 13 19  1  1  0  0  0
 19 20  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  6 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0141115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@](C)(C=C)C=C3CC[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16+,17-,19-,20+/m1/s1

> <INCHI_KEY>
OKNGHMJLXXXEEZ-UMYDBDEDSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.566   0.047   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.566   1.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.872   0.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.030  -1.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.777  -2.103   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   23                                                  
CONECT    7    6    8   21   22                                             
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18   19                                             
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15    2   11                                                  
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   13   20                                                       
CONECT   20   19                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23    6                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@](C)(C=C)C=C3CC[C@H]12

InChI Identifier

InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16+,17-,19-,20+/m1/s1

InChI Key

OKNGHMJLXXXEEZ-UMYDBDEDSA-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

Not Available

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

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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

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

23314639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44448241

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pattamadilok D, Suttisri R: Seco-terpenoids and other constituents from Elateriospermum tapos. J Nat Prod. 2008 Feb;71(2):292-4. doi: 10.1021/np070629g. Epub 2008 Jan 8. [PubMed:18179177 ]
Roland D, Powell C, Lloyd A, Trubey R, Tume L, Sefton G, Huang C, Taiyari K, Strange H, Jacob N, Thomas-Jones E, Hood K, Allen D: Paediatric early warning systems: not a simple answer to a complex question. Arch Dis Child. 2022 Jul 22. pii: archdischild-2022-323951. doi: 10.1136/archdischild-2022-323951. [PubMed:35868852 ]
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Showing NP-Card for Yucalexin P-17 (NP0141115)

MOL for NP0141115 (Yucalexin P-17)

3D MOL for NP0141115 (Yucalexin P-17)

3D SDF for NP0141115 (Yucalexin P-17)

3D-SDF for NP0141115 (Yucalexin P-17)

PDB for NP0141115 (Yucalexin P-17)

3D PDB for NP0141115 (Yucalexin P-17)

SMILES for NP0141115 (Yucalexin P-17)

INCHI for NP0141115 (Yucalexin P-17)

Structure for NP0141115 (Yucalexin P-17)

3D Structure for NP0141115 (Yucalexin P-17)