NP-MRD: Showing NP-Card for Isorenieratene (NP0065653)

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Record Information

Version

2.0

Created at

2022-04-28 09:51:15 UTC

Updated at

2022-04-28 09:51:15 UTC

NP-MRD ID

NP0065653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorenieratene

Description

Isorenieratene is found in Agelas schmidti, Brevibacterium linens , Reniera japonica, Streptomyces albidoflavus, Streptomyces albovinaceus, Streptomyces coelicolor and Suberites sericeus.

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533006051505192D          
 
 40 41  0  0  0  0            999 V2000
   10.1423  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2939  -12.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  9 35  1  0  0  0  0
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  6 37  1  0  0  0  0
  1 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END

 
  Mrv1533006051505192D          
 
 40 41  0  0  0  0            999 V2000
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   23.7181  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4326  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1470  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8720  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5839  -11.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5786  -10.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8536  -10.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1693  -10.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464  -10.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0036  -12.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1458  -12.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5735  -10.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7157  -10.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865  -13.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8567  -10.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4345  -11.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8771  -12.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2939  -12.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
 18 33  1  0  0  0  0
 13 34  1  0  0  0  0
  9 35  1  0  0  0  0
  4 36  1  0  0  0  0
  6 37  1  0  0  0  0
  1 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C=CC(C)=C1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C=CC(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
ZCIHMQAPACOQHT-YSEOPJLNSA-N

> <FORMULA>
C40H48

> <MOLECULAR_WEIGHT>
528.824

> <EXACT_MASS>
528.375601546

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.06307144605306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]benzene

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
12.584785660666668

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
191.43680000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isorenieratene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      18.932 -22.586   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.932 -24.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.266 -24.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.600 -24.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.600 -22.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.266 -21.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.935 -21.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.269 -22.586   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.603 -21.816   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.936 -22.586   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.270 -21.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.604 -22.586   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.937 -21.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.271 -22.586   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.604 -21.816   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.938 -22.586   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.272 -21.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.605 -22.586   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.939 -21.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.273 -22.586   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.606 -21.816   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.940 -22.586   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.274 -21.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.607 -22.586   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.941 -21.816   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.294 -22.586   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.623 -21.808   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.613 -20.268   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.260 -19.498   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.983 -20.276   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.633 -19.494   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.940 -24.126   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.605 -24.126   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.937 -20.276   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.603 -20.276   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.935 -24.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.266 -20.277   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.611 -21.824   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.304 -24.159   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      50.949 -22.561   0.000  0.00  0.00           C+0
CONECT    1    2    6   38                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   37                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   22                                                            
CONECT   33   18                                                            
CONECT   34   13                                                            
CONECT   35    9                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    1                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈

Average Mass

528.8240 Da

Monoisotopic Mass

528.37560 Da

IUPAC Name

1,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]benzene

Traditional Name

isorenieratene

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C=CC(C)=C1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C=CC(C)=C1C

InChI Identifier

InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+

InChI Key

ZCIHMQAPACOQHT-YSEOPJLNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Agelas schmidti	Animalia	KNApSAcK
Brevibacterium linens	Bacteria	KNApSAcK
Reniera japonica	-	KNApSAcK
Streptomyces albidoflavus	LOTUS Database	35616633
Streptomyces albovinaceus	LOTUS Database	35616633
Streptomyces coelicolor	LOTUS Database	35616633
Suberites sericeus	Animalia	KNApSAcK

Chemical Taxonomy

Description

This compound 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
Styrene
Benzenoid
Monocyclic benzene moiety
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diterpenoid (CHEBI:80196 )
C40 isoprenoids (tetraterpenes) (C15943 )
C40 isoprenoids (tetraterpenes) (LMPR01070124 )

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	9.16	ALOGPS
logP	12.58	ChemAxon
logS	-7.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.44 m³·mol⁻¹	ChemAxon
Polarizability	70.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

8160010

KEGG Compound ID

C15943

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isorenieratene

METLIN ID

Not Available

PubChem Compound

9984420

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isorenieratene (NP0065653)

MOL for NP0065653 (Isorenieratene)

3D MOL for NP0065653 (Isorenieratene)

3D SDF for NP0065653 (Isorenieratene)

3D-SDF for NP0065653 (Isorenieratene)

PDB for NP0065653 (Isorenieratene)

3D PDB for NP0065653 (Isorenieratene)

SMILES for NP0065653 (Isorenieratene)

INCHI for NP0065653 (Isorenieratene)

Structure for NP0065653 (Isorenieratene)

3D Structure for NP0065653 (Isorenieratene)