NP-MRD: Showing NP-Card for fortunin g (NP0215355)

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Record Information

Version

2.0

Created at

2022-09-05 14:57:18 UTC

Updated at

2022-09-05 14:57:18 UTC

NP-MRD ID

NP0215355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fortunin g

Description

Fortunin G belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. fortunin g is found in Cryptomeria japonica. Based on a literature review very few articles have been published on Fortunin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216572D          

 33 35  0  0  1  0            999 V2000
   -1.5940   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -3.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -4.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 33  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052216572D          

 33 35  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0215355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(OC(C)=O)C=C2C(=C1)[C@@H](O)[C@H](OC(C)=O)[C@H]1[C@](C)(COC(C)=O)CCC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O7/c1-14(2)18-11-19-20(12-21(18)32-16(4)28)26(7)10-8-9-25(6,13-31-15(3)27)24(26)23(22(19)30)33-17(5)29/h11-12,14,22-24,30H,8-10,13H2,1-7H3/t22-,23+,24+,25+,26-/m1/s1

> <INCHI_KEY>
OZYYCTBJFDZUPF-ABYVZCGDSA-N

> <FORMULA>
C26H36O7

> <MOLECULAR_WEIGHT>
460.567

> <EXACT_MASS>
460.246103499

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.16228456594098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,4aS,9R,10R,10aR)-6,10-bis(acetyloxy)-9-hydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl acetate

> <JCHEM_LOGP>
3.5380518233333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.399050879446868

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4990551453299386

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
121.7369

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
fortunin G

> <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      -2.975  -8.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.796  -7.163   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.063  -5.647   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.349  -7.690   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.831  -6.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.883  -5.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.494  -1.183   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.724   0.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184   0.151   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.494   1.485   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804  -5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.804  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.184  -7.851   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.104  -7.851   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.874  -9.185   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104 -10.518   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.414  -9.185   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.104  -5.184   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    8   33                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   33                                             
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   13   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   11    6                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₇

Average Mass

460.5670 Da

Monoisotopic Mass

460.24610 Da

IUPAC Name

[(1R,4aS,9R,10R,10aR)-6,10-bis(acetyloxy)-9-hydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl acetate

Traditional Name

fortunin G

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(OC(C)=O)C=C2C(=C1)[C@@H](O)[C@H](OC(C)=O)[C@H]1[C@](C)(COC(C)=O)CCC[C@]21C

InChI Identifier

InChI=1S/C26H36O7/c1-14(2)18-11-19-20(12-21(18)32-16(4)28)26(7)10-8-9-25(6,13-31-15(3)27)24(26)23(22(19)30)33-17(5)29/h11-12,14,22-24,30H,8-10,13H2,1-7H3/t22-,23+,24+,25+,26-/m1/s1

InChI Key

OZYYCTBJFDZUPF-ABYVZCGDSA-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
Cryptomeria japonica	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

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Tricarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.54	ChemAxon
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.74 m³·mol⁻¹	ChemAxon
Polarizability	50.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

77412803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24970403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for fortunin g (NP0215355)

MOL for NP0215355 (fortunin g)

3D MOL for NP0215355 (fortunin g)

3D SDF for NP0215355 (fortunin g)

3D-SDF for NP0215355 (fortunin g)

PDB for NP0215355 (fortunin g)

3D PDB for NP0215355 (fortunin g)

SMILES for NP0215355 (fortunin g)

INCHI for NP0215355 (fortunin g)

Structure for NP0215355 (fortunin g)

3D Structure for NP0215355 (fortunin g)