NP-MRD: Showing NP-Card for emycin H(3) (NP0351405)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-08-03 11:59:47 UTC

Updated at

2025-09-29 03:35:19 UTC

NP-MRD ID

NP0351405

Natural Product DOI

https://doi.org/10.57994/4446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

emycin H(3)

Description

Based on a literature review very few articles have been published on emycin H(3).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02072305102D          

 24 27  0  0  0  0            999 V2000
    2.6048    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
  2 23  1  0  0  0  0
 15 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(CC3)CC(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1/C20H18O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-5,10H,6-9H2,1-2H3

> <INCHI_KEY>
ROENLQAAQCSHCZ-UHFFFAOYNA-N

> <FORMULA>
C20H18O4

> <MOLECULAR_WEIGHT>
322.36

> <EXACT_MASS>
322.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.462111281844656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methoxy-3-methyl-1,2,3,4,5,6,7,12-octahydrotetraphene-1,7,12-trione

> <JCHEM_LOGP>
2.72310714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848206739491763

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
91.0826

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-methoxy-3-methyl-3,4,5,6-tetrahydro-2H-tetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-FEB-23         0                                  
HETATM    1  O   UNK     0       4.862   2.807   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.870  -2.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.383  -2.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.375   3.098   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.326  -2.140   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -3.304   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.846  -3.013   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   13                                                       
CONECT   12    7    3   13                                                  
CONECT   13   12   11   14                                                  
CONECT   14   13                                                            
CONECT   15    4   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16    2                                                  
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₄

Average Mass

322.3600 Da

Monoisotopic Mass

322.12051 Da

IUPAC Name

8-methoxy-3-methyl-1,2,3,4,5,6,7,12-octahydrotetraphene-1,7,12-trione

Traditional Name

8-methoxy-3-methyl-3,4,5,6-tetrahydro-2H-tetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(CC3)CC(C)CC1=O

InChI Identifier

InChI=1/C20H18O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-5,10H,6-9H2,1-2H3

InChI Key

ROENLQAAQCSHCZ-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	18238610490@163.com	Not Available	Ruijie Huang	2025-08-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	18238610490@163.com	Not Available	Ruijie Huang	2025-08-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	18238610490@163.com	Not Available	Ruijie Huang	2025-08-03	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	18238610490@163.com	Not Available	Ruijie Huang	2025-08-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	18238610490@163.com	Not Available	Ruijie Huang	2025-08-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	18238610490@163.com	Not Available	Ruijie Huang	2025-08-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	18238610490@163.com	Not Available	Ruijie Huang	2025-08-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	18238610490@163.com	Not Available	Ruijie Huang	2025-08-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125.0, CDCl₃, simulated)	18238610490@163.com	Not Available	Ruijie Huang	2025-08-03	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	2.72	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.08 m³·mol⁻¹	ChemAxon
Polarizability	34.46 Å³	ChemAxon
Number of Rings	4	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

Showing NP-Card for emycin H(3) (NP0351405)

MOL for NP0351405 (emycin H(3))

3D MOL for NP0351405 (emycin H(3))

3D SDF for NP0351405 (emycin H(3))

3D-SDF for NP0351405 (emycin H(3))

PDB for NP0351405 (emycin H(3))

3D PDB for NP0351405 (emycin H(3))

SMILES for NP0351405 (emycin H(3))

INCHI for NP0351405 (emycin H(3))

Structure for NP0351405 (emycin H(3))

3D Structure for NP0351405 (emycin H(3))