NP-MRD: Showing NP-Card for 2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal (NP0300849)

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Record Information

Version

2.0

Created at

2022-09-10 13:28:15 UTC

Updated at

2022-09-10 13:28:15 UTC

NP-MRD ID

NP0300849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal

Description

2-[(1Z,2R,3S,4S)-3-[(3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal is found in Iris cristata. Based on a literature review very few articles have been published on 2-[(1Z,2R,3S,4S)-3-[(3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102215282D          

 34 35  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309102215282D          

 34 35  0  0  1  0            999 V2000
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    8.0193   -2.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318   -2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1277   -7.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5974   -6.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8796   -6.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493   -5.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315   -4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 11 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)CC[C@H]1OC1(C)C)=C/CC[C@@]1(C)[C@H](CCCO)\C(CC[C@]1(C)O)=C(\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-22(11-8-12-23(2)15-16-27-28(4,5)34-27)13-9-18-29(6)26(14-10-20-31)25(24(3)21-32)17-19-30(29,7)33/h12-13,21,26-27,31,33H,8-11,14-20H2,1-7H3/b22-13+,23-12+,25-24-/t26-,27-,29+,30+/m1/s1

> <INCHI_KEY>
FLUNPFSKRUNRAS-DFBNSUNZSA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.726

> <EXACT_MASS>
474.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.671992595537674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1Z,2R,3S,4S)-3-[(3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal

> <JCHEM_LOGP>
5.646575102333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855571330629395

> <JCHEM_PKA_STRONGEST_BASIC>
-0.275431819842345

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
143.78140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1Z,2R,3S,4S)-3-[(3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      29.932 -11.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.415 -12.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.425 -10.941   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.952  -9.494   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      27.888 -13.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.878 -14.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.352 -16.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.835 -16.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.362 -17.909   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      25.501 -17.232   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      25.845 -15.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.855 -16.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.511 -14.512   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.511 -12.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.178 -12.202   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.844 -12.972   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.844 -14.512   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.510 -12.202   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.510 -10.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.177  -9.892   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.177  -8.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.510  -7.582   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.843  -7.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.843  -6.042   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.509  -5.272   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.969  -5.272   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.739  -3.939   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.856  -2.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.623  -2.677   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.372 -13.835   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.382 -12.655   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.909 -11.208   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.919 -10.029   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.445  -8.581   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13   30                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   11    5   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₄

Average Mass

474.7260 Da

Monoisotopic Mass

474.37091 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)CC[C@H]1OC1(C)C)=C/CC[C@@]1(C)[C@H](CCCO)\C(CC[C@]1(C)O)=C(\C)C=O

InChI Identifier

InChI=1S/C30H50O4/c1-22(11-8-12-23(2)15-16-27-28(4,5)34-27)13-9-18-29(6)26(14-10-20-31)25(24(3)21-32)17-19-30(29,7)33/h12-13,21,26-27,31,33H,8-11,14-20H2,1-7H3/b22-13+,23-12+,25-24-/t26-,27-,29+,30+/m1/s1

InChI Key

FLUNPFSKRUNRAS-DFBNSUNZSA-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
Iris cristata	LOTUS Database	35616633

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

Diterpenoid
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Tertiary alcohol
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Aldehyde
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162849736

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal (NP0300849)

MOL for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)

3D MOL for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)

3D SDF for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)

3D-SDF for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)

PDB for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)

3D PDB for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)

SMILES for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)

INCHI for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)

Structure for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)

3D Structure for NP0300849 (2-[(1z,2r,3s,4s)-3-[(3e,7e)-10-[(2r)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl]-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal)