NP-MRD: Showing NP-Card for iriversical (NP0212662)

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Record Information

Version

2.0

Created at

2022-09-05 11:23:38 UTC

Updated at

2022-09-05 11:23:38 UTC

NP-MRD ID

NP0212662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

iriversical

Description

Iriversical belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. iriversical is found in Iris versicolor. Based on a literature review very few articles have been published on Iriversical.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213232D          

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   -3.4758   -3.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212662

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O3/c1-23(2)26(5)17-16-25(4)13-9-12-24(3)14-10-19-30(7)29(15-11-21-32)28(27(6)22-33)18-20-31(30,8)34/h13-14,22-23,29,32,34H,5,9-12,15-21H2,1-4,6-8H3/b24-14+,25-13+,28-27-/t29-,30+,31+/m1/s1

> <INCHI_KEY>
FNYATHKWPGEORD-FSIJEPPWSA-N

> <FORMULA>
C31H52O3

> <MOLECULAR_WEIGHT>
472.754

> <EXACT_MASS>
472.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.04480777005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1Z,2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyl-11-methylidenetrideca-3,7-dien-1-yl]cyclohexylidene]propanal

> <JCHEM_LOGP>
6.970263107333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855571330629395

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2754808903277247

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
148.42000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1Z,2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyl-11-methylidenetrideca-3,7-dien-1-yl]cyclohexylidene]propanal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.822  -4.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.822  -6.276   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.155  -7.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.489  -6.276   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.823  -7.046   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.823  -8.586   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.157  -6.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.490  -7.046   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.824  -6.276   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.158  -7.046   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.491  -6.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.158  -8.586   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.491  -9.356   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.825  -8.586   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.159  -9.356   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -21.685  -7.909   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.169 -10.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.652 -10.268   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.662 -11.448   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.146 -11.181   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -15.156 -12.360   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -20.695 -11.983   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.706 -13.163   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.232 -14.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.189 -12.895   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -17.199 -14.075   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -22.212 -12.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -23.202 -11.071   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -22.675  -9.623   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -24.103  -9.047   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -22.995  -8.117   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.488  -7.046   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.154  -6.276   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.488  -8.586   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   29                                             
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   15   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₃

Average Mass

472.7540 Da

Monoisotopic Mass

472.39165 Da

IUPAC Name

2-[(1Z,2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyl-11-methylidenetrideca-3,7-dien-1-yl]cyclohexylidene]propanal

Traditional Name

2-[(1Z,2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyl-11-methylidenetrideca-3,7-dien-1-yl]cyclohexylidene]propanal

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H52O3/c1-23(2)26(5)17-16-25(4)13-9-12-24(3)14-10-19-30(7)29(15-11-21-32)28(27(6)22-33)18-20-31(30,8)34/h13-14,22-23,29,32,34H,5,9-12,15-21H2,1-4,6-8H3/b24-14+,25-13+,28-27-/t29-,30+,31+/m1/s1

InChI Key

FNYATHKWPGEORD-FSIJEPPWSA-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 versicolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Tertiary alcohol
Enal
Cyclic alcohol
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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
logP	6.97	ChemAxon
pKa (Strongest Acidic)	16.86	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	148.42 m³·mol⁻¹	ChemAxon
Polarizability	59.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

32702210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71587326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for iriversical (NP0212662)

MOL for NP0212662 (iriversical)

3D MOL for NP0212662 (iriversical)

3D SDF for NP0212662 (iriversical)

3D-SDF for NP0212662 (iriversical)

PDB for NP0212662 (iriversical)

3D PDB for NP0212662 (iriversical)

SMILES for NP0212662 (iriversical)

INCHI for NP0212662 (iriversical)

Structure for NP0212662 (iriversical)

3D Structure for NP0212662 (iriversical)