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Showing NP-Card for Fimbricalyxone (NP0332587)

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Record Information
Version2.0
Created at2024-02-27 20:01:06 UTC
Updated at2024-09-03 04:19:42 UTC
NP-MRD IDNP0332587
Natural Product DOIhttps://doi.org/10.57994/1847
Secondary Accession NumbersNone
Natural Product Identification
Common NameFimbricalyxone
Description Fimbricalyxone was first documented in 2024 (PMID: 38401672). Based on a literature review very few articles have been published on Fimbricalyxone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332587 (Fimbricalyxone)


  Mrv2104 02272420012D          

 21 23  0  0  0  0            999 V2000
    6.0396    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
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3D MOL for NP0332587 (Fimbricalyxone)

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3D SDF for NP0332587 (Fimbricalyxone)

  Mrv2104 02272420012D          

 21 23  0  0  0  0            999 V2000
    6.0396    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1C)C(O)=CC1=C2C(=O)C(=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O4/c1-8-5-9-10(6-13(8)21-4)14-11(7-12(9)18)17(2,3)16(20)15(14)19/h5-7,18H,1-4H3

> <INCHI_KEY>
YNAUCLUECOITQV-UHFFFAOYSA-N

> <FORMULA>
C17H16O4

> <MOLECULAR_WEIGHT>
284.311

> <EXACT_MASS>
284.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.293034746631125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8-methoxy-3,3,7-trimethyl-1H,2H,3H-cyclopenta[a]naphthalene-1,2-dione

> <JCHEM_LOGP>
3.8218691450000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.231296922972418

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826398781303568

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
79.48169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0332587 (Fimbricalyxone)
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PDB for NP0332587 (Fimbricalyxone)
HEADER    PROTEIN                                 27-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-24         0                                  
HETATM    1  C   UNK     0      11.274   3.340   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.735   3.388   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.191   0.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.218  -3.205   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.518  -1.602   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.188  -0.028   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.305   2.271   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.406   3.538   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    9                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8    6   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   20                                                  
CONECT   18   17                                                            
CONECT   19   13    8   20                                                  
CONECT   20   19   17   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0332587 (Fimbricalyxone)
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SMILES for NP0332587 (Fimbricalyxone)
COC1=CC2=C(C=C1C)C(O)=CC1=C2C(=O)C(=O)C1(C)C
Download
INCHI for NP0332587 (Fimbricalyxone)
InChI=1S/C17H16O4/c1-8-5-9-10(6-13(8)21-4)14-11(7-12(9)18)17(2,3)16(20)15(14)19/h5-7,18H,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H16O4
Average Mass284.3110 Da
Monoisotopic Mass284.10486 Da
IUPAC Name5-hydroxy-8-methoxy-3,3,7-trimethyl-1H,2H,3H-cyclopenta[a]naphthalene-1,2-dione
Traditional Name5-hydroxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-1,2-dione
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1C)C(O)=CC1=C2C(=O)C(=O)C1(C)C
InChI Identifier
InChI=1S/C17H16O4/c1-8-5-9-10(6-13(8)21-4)14-11(7-12(9)18)17(2,3)16(20)15(14)19/h5-7,18H,1-4H3
InChI KeyYNAUCLUECOITQV-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)houljiang@126.comNot Availablehoulijiang2024-05-01View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)houljiang@126.comNot Availablehoulijiang2024-05-01View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
fimbricalyx
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.82ChemAxon
pKa (Strongest Acidic)7.23ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity79.48 m³·mol⁻¹ChemAxon
Polarizability30.29 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yang C, Jiang H, Mao H, Zhang Y, Cao Y, Zhang Y, Yu H, Lv M, Xu H, Dong X, Tao L: Structurally diverse deformed phenanthrenes from Strophioblachia fimbricalyx with cytotoxic activities by inducing cell apoptosis. Phytochemistry. 2024 May;221:114035. doi: 10.1016/j.phytochem.2024.114035. Epub  2024 Feb 23. [PubMed:38401672  ]