NP-MRD: Showing NP-Card for runachalcone F (NP0351159)

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Record Information

Version

2.0

Created at

2025-06-19 21:43:27 UTC

Updated at

2025-09-26 03:41:07 UTC

NP-MRD ID

NP0351159

Natural Product DOI

https://doi.org/10.57994/4148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

runachalcone F

Description

Based on a literature review very few articles have been published on runachalcone F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01112322302D          

 52 57  0  0  0  0            999 V2000
   -2.1604   -7.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -6.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -5.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -5.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5401   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9705   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7004   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0560   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5401   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8903   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3207   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3207   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -5.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 28 39  2  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
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 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 11 51  2  0  0  0  0
  4 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END


  Mrv2104 01112322302D          

 52 57  0  0  0  0            999 V2000
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   -2.7004   -6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7806   -5.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -6.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 48 50  2  0  0  0  0
 11 51  2  0  0  0  0
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 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(O)C(C)=C(O)C(CC2=C(O)C3=C(OC(C)(C)C4CC5=C(OC34)C(C(C)=O)=C(O)C(C)=C5O)C(C(=O)\C=C\C3=CC=CC=C3)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C40H38O12/c1-16-30(44)21(34(48)26(18(3)41)32(16)46)14-22-35(49)28(25(43)13-12-20-10-8-7-9-11-20)39-29(36(22)50)38-24(40(5,6)52-39)15-23-31(45)17(2)33(47)27(19(4)42)37(23)51-38/h7-13,24,38,44-50H,14-15H2,1-6H3/b13-12+

> <INCHI_KEY>
PKYRIIBCPJJFPC-OUKQBFOZNA-N

> <FORMULA>
C40H38O12

> <MOLECULAR_WEIGHT>
710.732

> <EXACT_MASS>
710.236326664

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
74.4856799319659

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{4-acetyl-7-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-1,3,6,8-tetrahydroxy-2,11,11-trimethyl-5a,11,11a,12-tetrahydro-5,10-dioxatetraphen-9-yl}-3-phenylprop-2-en-1-one

> <JCHEM_LOGP>
8.738234426

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
6.189545800854602

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.921571372380461

> <JCHEM_PKA_STRONGEST_BASIC>
-4.59239501943518

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
193.5855

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-{4-acetyl-7-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-1,3,6,8-tetrahydroxy-2,11,11-trimethyl-11a,12-dihydro-5aH-5,10-dioxatetraphen-9-yl}-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JAN-23         0                                  
HETATM    1  C   UNK     0      -4.033 -13.727   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.041 -12.563   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.553 -12.854   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.537 -11.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.545  -9.943   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.057 -10.234   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.041  -8.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.049  -7.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.529  -8.197   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.024  -6.742   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.520  -9.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.008  -9.070   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.504  -7.615   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.008  -7.324   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.016  -8.488   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.512  -5.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.024  -5.578   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.033  -6.742   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.545  -6.451   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.049  -4.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.041  -3.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.529  -4.123   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.520  -2.959   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.842  -2.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.971  -1.520   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.008  -3.250   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.504  -4.705   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.008  -4.996   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.016  -3.832   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.512  -2.377   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.529  -4.123   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.537  -2.959   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.049  -3.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.553  -4.705   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.065  -4.996   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.073  -3.832   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.569  -2.377   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.057  -2.086   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.512  -6.451   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.907  -5.798   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.561  -4.705   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.065  -3.250   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.569  -5.869   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.082  -5.578   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.065  -7.324   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.073  -8.488   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.553  -7.615   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.049  -9.070   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.537  -9.361   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.057 -10.234   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.024 -10.817   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.016 -11.981   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   51                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   16   28                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   28   13   40                                                  
CONECT   40   39                                                            
CONECT   41   20   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   19   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   11    4   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₁₂

Average Mass

710.7320 Da

Monoisotopic Mass

710.23633 Da

IUPAC Name

(2E)-1-{4-acetyl-7-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-1,3,6,8-tetrahydroxy-2,11,11-trimethyl-5a,11,11a,12-tetrahydro-5,10-dioxatetraphen-9-yl}-3-phenylprop-2-en-1-one

Traditional Name

(2E)-1-{4-acetyl-7-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-1,3,6,8-tetrahydroxy-2,11,11-trimethyl-11a,12-dihydro-5aH-5,10-dioxatetraphen-9-yl}-3-phenylprop-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C(C)=C(O)C(CC2=C(O)C3=C(OC(C)(C)C4CC5=C(OC34)C(C(C)=O)=C(O)C(C)=C5O)C(C(=O)\C=C\C3=CC=CC=C3)=C2O)=C1O

InChI Identifier

InChI=1/C40H38O12/c1-16-30(44)21(34(48)26(18(3)41)32(16)46)14-22-35(49)28(25(43)13-12-20-10-8-7-9-11-20)39-29(36(22)50)38-24(40(5,6)52-39)15-23-31(45)17(2)33(47)27(19(4)42)37(23)51-38/h7-13,24,38,44-50H,14-15H2,1-6H3/b13-12+

InChI Key

PKYRIIBCPJJFPC-OUKQBFOZNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)	kieu.thi.hoang.yen.b6@s.gifu-u.ac.jp	Gifu University	Kieu Thi Hoang Yen	2025-06-18	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500.17, C3D6O, simulated)	kieu.thi.hoang.yen.b6@s.gifu-u.ac.jp	Gifu University	Kieu Thi Hoang Yen	2025-06-18	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Mallotus philippinensis		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	8.74	ChemAxon
pKa (Strongest Acidic)	4.92	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	193.59 m³·mol⁻¹	ChemAxon
Polarizability	74.49 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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 runachalcone F (NP0351159)

MOL for NP0351159 (runachalcone F)

3D MOL for NP0351159 (runachalcone F)

3D SDF for NP0351159 (runachalcone F)

3D-SDF for NP0351159 (runachalcone F)

PDB for NP0351159 (runachalcone F)

3D PDB for NP0351159 (runachalcone F)

SMILES for NP0351159 (runachalcone F)

INCHI for NP0351159 (runachalcone F)

Structure for NP0351159 (runachalcone F)

3D Structure for NP0351159 (runachalcone F)