NP-MRD: Showing NP-Card for 3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan (NP0224749)

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Record Information

Version

2.0

Created at

2022-09-06 03:15:38 UTC

Updated at

2022-09-06 03:15:38 UTC

NP-MRD ID

NP0224749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan

Description

Furospinosulin-2 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan is found in Sarcotragus spinosulus. Based on a literature review very few articles have been published on Furospinosulin-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205152D          

 31 31  0  0  0  0            999 V2000
    6.2835   14.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   13.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   13.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   13.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   12.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   11.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309062205152D          

 31 31  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0224749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O/c1-25(2)12-7-13-26(3)14-8-15-27(4)16-9-17-28(5)18-10-19-29(6)20-11-21-30-22-23-31-24-30/h12,14,16,18,20,22-24H,7-11,13,15,17,19,21H2,1-6H3/b26-14+,27-16+,28-18+,29-20+

> <INCHI_KEY>
LOJYRXSXXRYRCN-ZURUDOERSA-N

> <FORMULA>
C30H46O

> <MOLECULAR_WEIGHT>
422.697

> <EXACT_MASS>
422.354866101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.02580056553593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan

> <JCHEM_LOGP>
9.925484100666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7866366384033747

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
142.62559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      11.729  26.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.729  25.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.063  24.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.396  24.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.396  22.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.062  22.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.062  20.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.396  19.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.728  19.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.728  18.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.395  17.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.395  15.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.728  15.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.061  15.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.061  13.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.727  12.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.727  11.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.061  10.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.393  10.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.393   9.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.060   8.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O

Average Mass

422.6970 Da

Monoisotopic Mass

422.35487 Da

IUPAC Name

3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan

Traditional Name

3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC1=COC=C1

InChI Identifier

InChI=1S/C30H46O/c1-25(2)12-7-13-26(3)14-8-15-27(4)16-9-17-28(5)18-10-19-29(6)20-11-21-30-22-23-31-24-30/h12,14,16,18,20,22-24H,7-11,13,15,17,19,21H2,1-6H3/b26-14+,27-16+,28-18+,29-20+

InChI Key

LOJYRXSXXRYRCN-ZURUDOERSA-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
Sarcotragus spinosulus	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
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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
logP	9.93	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	142.63 m³·mol⁻¹	ChemAxon
Polarizability	56.03 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

10475782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21773759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan (NP0224749)

MOL for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)

3D MOL for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)

3D SDF for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)

3D-SDF for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)

PDB for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)

3D PDB for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)

SMILES for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)

INCHI for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)

Structure for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)

3D Structure for NP0224749 (3-[(3e,7e,11e,15e)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]furan)