NP-MRD: Showing NP-Card for phellinhart A (NP0332376)

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Record Information

Version

2.0

Created at

2024-01-17 04:00:58 UTC

Updated at

2024-09-03 04:19:00 UTC

NP-MRD ID

NP0332376

Natural Product DOI

https://doi.org/10.57994/1593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phellinhart A

Description

Phellinhart A belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. phellinhart A was first documented in 2024 (PMID: 38308643). Based on a literature review very few articles have been published on phellinhart A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01172404002D          

 22 24  0  0  1  0            999 V2000
    2.3891    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5015   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.6246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4660   -1.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.3391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0980   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.3470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8987    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    0.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -2.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.0535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6410   -2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1561   -2.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](C[C@]1([H])[C@@]1(C)CC(=O)O[C@@]1([H])[C@H](C)C2)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-8-4-9-5-10(14(17)18-3)6-11(9)15(2)7-12(16)19-13(8)15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10-,11+,13+,15-/m1/s1

> <INCHI_KEY>
DLPAPMHNDFHWIS-CMEMGQPTSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.67034817133346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3aS,4R,5aR,7R,8aS,8bR)-4,8b-dimethyl-2-oxo-decahydro-1H-indeno[5,4-b]furan-7-carboxylate

> <JCHEM_LOGP>
2.1009575146666677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.755742210823254

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
68.29599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3aS,4R,5aR,7R,8aS,8bR)-4,8b-dimethyl-2-oxo-octahydro-1H-indeno[5,4-b]furan-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JAN-24         0                                  
HETATM    1  C   UNK     0       4.460   0.241   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.833  -1.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.803  -0.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.373  -1.166   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       4.603  -2.500   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       6.143  -2.500   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.650  -2.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.811  -0.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.144   0.122   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.478  -0.648   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.812   0.122   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.144   1.662   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.404  -0.021   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       7.048  -3.745   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       5.373  -3.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.833  -3.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.063  -5.167   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.063  -2.500   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       2.158  -3.745   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0       1.557  -2.179   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.396  -0.648   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.062   0.122   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   18                                             
CONECT    3    2   21                                                       
CONECT    4    2    5    6   13                                             
CONECT    5    4                                                            
CONECT    6    4    7   14   15                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    8    4                                                       
CONECT   14    6                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    2   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₄

Average Mass

266.3370 Da

Monoisotopic Mass

266.15181 Da

IUPAC Name

methyl (3aS,4R,5aR,7R,8aS,8bR)-4,8b-dimethyl-2-oxo-decahydro-1H-indeno[5,4-b]furan-7-carboxylate

Traditional Name

methyl (3aS,4R,5aR,7R,8aS,8bR)-4,8b-dimethyl-2-oxo-octahydro-1H-indeno[5,4-b]furan-7-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H](C[C@]1([H])[C@@]1(C)CC(=O)O[C@@]1([H])[C@H](C)C2)C(=O)OC

InChI Identifier

InChI=1S/C15H22O4/c1-8-4-9-5-10(14(17)18-3)6-11(9)15(2)7-12(16)19-13(8)15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10-,11+,13+,15-/m1/s1

InChI Key

DLPAPMHNDFHWIS-CMEMGQPTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
hartigii		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Gamma butyrolactone
Dicarboxylic acid or derivatives
Methyl ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.1	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.3 m³·mol⁻¹	ChemAxon
Polarizability	28.67 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	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for phellinhart A (NP0332376)

MOL for NP0332376 (phellinhart A)

3D MOL for NP0332376 (phellinhart A)

3D SDF for NP0332376 (phellinhart A)

3D-SDF for NP0332376 (phellinhart A)

PDB for NP0332376 (phellinhart A)

3D PDB for NP0332376 (phellinhart A)

SMILES for NP0332376 (phellinhart A)

INCHI for NP0332376 (phellinhart A)

Structure for NP0332376 (phellinhart A)

3D Structure for NP0332376 (phellinhart A)