NP-MRD: Showing NP-Card for Hedycoronen A (NP0141157)

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Record Information

Version

1.0

Created at

2022-06-29 22:13:54 UTC

Updated at

2022-06-29 22:13:54 UTC

NP-MRD ID

NP0141157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hedycoronen A

Description

Hedycoronen A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. It was first documented in 2022 (PMID: 35865202). Based on a literature review a significant number of articles have been published on Hedycoronen A (PMID: 35839256) (PMID: 35836954) (PMID: 35788232) (PMID: 35785881).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -0.0751   -0.4318    3.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -0.7197    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.2779    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -0.3377    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -0.3326    0.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5356    0.0819   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -0.6998   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    1.5238   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.2988   -2.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.4057   -2.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    0.5233   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    0.3808   -0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1961    1.7092    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.5140    0.6931 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1271    0.0700    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -0.5413    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.0096    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.6187   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    0.1663   -0.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7849   -0.5370    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -0.5651   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    1.3252    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    1.2390    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    2.1053    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -0.5982    4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.0255    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -2.2354    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -1.4065    3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.6372    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -0.8077    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -1.4191   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -0.6911   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477   -0.1334    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -1.7256   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    2.2014   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    1.8665   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    1.6405   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.3872   -3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -1.2950   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -1.4376   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.1549   -3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    0.2317   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.5723   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    2.1370    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    1.7024    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    2.4644   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -1.4931    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    1.0288    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -1.5175   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948   -1.5996   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    0.5073   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647   -1.1081    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    0.4785   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782   -1.0416   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 17  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 17 18  2  0
 18 19  1  0
 12 14  1  0
 12  5  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 19 51  1  6
 16 49  1  0
 15 48  1  0
 14 47  1  6
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  6
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 18 50  1  0
M  END


  Mrv1652306302200132D          

 24 26  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.7284    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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(=O)C(\C=C\[C@H]2C(=C)CC[C@H]3C(C)(C)CCC[C@]23C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8-9,13,16-18H,1,6-7,10-12H2,2-5H3/b9-8+/t16-,17-,18?,21+/m0/s1

> <INCHI_KEY>
BQAWJLFWEBGZIH-MZBNRDNVSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

$$$$

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       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.247  -7.835   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.231  -9.300   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.291  -7.359   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.676 -10.546   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.208 -10.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.723   1.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.723   1.360   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23   24                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22                                                       
CONECT   22   21                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₃

Average Mass

330.4680 Da

Monoisotopic Mass

330.21949 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1OC(=O)C(\C=C\[C@H]2C(=C)CC[C@H]3C(C)(C)CCC[C@]23C)=C1

InChI Identifier

InChI=1S/C21H30O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8-9,13,16-18H,1,6-7,10-12H2,2-5H3/b9-8+/t16-,17-,18?,21+/m0/s1

InChI Key

BQAWJLFWEBGZIH-MZBNRDNVSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

33823613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56931827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Y, Xu J, Yang H, Xu J: Nonadiabatic dynamics studies of the H((2)S) + RbH(X(1)Sigma(+)) reaction: based on new diabatic potential energy surfaces. RSC Adv. 2022 Jul 7;12(31):19751-19762. doi: 10.1039/d2ra03028d. eCollection 2022 Jul 6. [PubMed:35865202 ]
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Showing NP-Card for Hedycoronen A (NP0141157)

MOL for NP0141157 (Hedycoronen A)

3D MOL for NP0141157 (Hedycoronen A)

3D SDF for NP0141157 (Hedycoronen A)

3D-SDF for NP0141157 (Hedycoronen A)

PDB for NP0141157 (Hedycoronen A)

3D PDB for NP0141157 (Hedycoronen A)

SMILES for NP0141157 (Hedycoronen A)

INCHI for NP0141157 (Hedycoronen A)

Structure for NP0141157 (Hedycoronen A)

3D Structure for NP0141157 (Hedycoronen A)