NP-MRD: Showing NP-Card for runachalcone C (NP0351156)

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Record Information

Version

2.0

Created at

2025-06-19 21:40:19 UTC

Updated at

2025-09-26 03:41:06 UTC

NP-MRD ID

NP0351156

Natural Product DOI

https://doi.org/10.57994/4145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

runachalcone C

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01112322272D          

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M  END


  Mrv2104 01112322272D          

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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 15 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 14 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  2  0  0  0  0
 64 71  1  0  0  0  0
 59 72  2  0  0  0  0
 11 72  1  0  0  0  0
 72 73  1  0  0  0  0
 52 74  1  0  0  0  0
 17 74  1  0  0  0  0
 46 74  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(C)(C)C3C4CC(C)(C)OC5=C4C(OC23)=C(CC2=C(O)C(C)=C(O)C(C(C)=O)=C2O)C(O)=C5C(=O)\C=C\C2=CC=CC=C2)C(C(=O)\C=C\C2=CC=C(O)C(O)=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C60H62O14/c1-29(2)14-13-15-30(3)18-22-35-51(68)45(41(64)25-21-34-20-23-39(62)42(65)26-34)57-47(52(35)69)58-48(60(8,9)74-57)38-28-59(6,7)73-56-44(38)55(72-58)37(27-36-49(66)31(4)50(67)43(32(5)61)53(36)70)54(71)46(56)40(63)24-19-33-16-11-10-12-17-33/h10-12,14,16-21,23-26,38,48,58,62,65-71H,13,15,22,27-28H2,1-9H3/b24-19+,25-21+,30-18+

> <INCHI_KEY>
HNOOKWULGOVOEF-DZUDFOKBNA-N

> <FORMULA>
C60H62O14

> <MOLECULAR_WEIGHT>
1007.142

> <EXACT_MASS>
1006.413956676

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
111.370351563534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{14-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-6-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,9,15-trihydroxy-3,3,19,19-tetramethyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicosa-5(10),6,8,13,15,17(21)-hexaen-16-yl}-3-phenylprop-2-en-1-one

> <JCHEM_LOGP>
14.021927604333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.9662986365157735

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6078007889515025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.953200068148314

> <JCHEM_POLAR_SURFACE_AREA>
240.73999999999995

> <JCHEM_REFRACTIVITY>
287.3239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-{14-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-6-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,9,15-trihydroxy-3,3,19,19-tetramethyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicosa-5(10),6,8,13,15,17(21)-hexaen-16-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      18.294  -9.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.782  -9.689   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.774 -10.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.278  -8.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.765  -7.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.261  -6.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.749  -6.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.741  -7.361   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.245  -4.741   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.733  -4.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.229  -2.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.716  -2.704   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.708  -3.868   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.212  -1.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.700  -0.958   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.692  -2.122   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.180  -1.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.171  -2.995   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.676  -4.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -5.614   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.171  -7.070   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.684  -7.361   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.163  -8.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -9.689   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.651  -7.943   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.357  -9.107   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.147  -6.488   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.365  -6.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.869  -4.741   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.373  -7.361   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.155  -5.323   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.651  -3.868   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.659  -2.704   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.159  -3.053   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.155  -1.249   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.357  -0.958   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.861   0.497   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.365  -2.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.878  -1.831   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.886  -2.995   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.382  -4.450   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.390  -5.614   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.902  -5.323   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.406  -3.868   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.398  -2.704   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.163  -0.085   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.659   1.370   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667   2.534   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.346   3.325   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.217   3.973   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.180   2.243   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.684   0.788   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.196   0.497   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.204   1.661   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.753   3.100   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.883   2.452   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.716   1.370   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.220  -0.085   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.733  -0.376   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.741   0.788   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.237   2.243   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      13.253   0.497   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.261   1.661   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.774   1.370   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.782   2.534   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.294   2.243   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.798   0.788   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      20.310   0.497   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      17.790  -0.376   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      18.294  -1.831   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      16.278  -0.085   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.237  -1.831   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      12.749  -2.122   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       3.676  -0.376   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                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   72                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   58                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   74                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   20   32                                                  
CONECT   32   31                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   46                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   35   47   74                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53   74                                                  
CONECT   53   52   15   54                                                  
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58                                                       
CONECT   58   57   14   59                                                  
CONECT   59   58   60   72                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   71                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   64                                                       
CONECT   72   59   11   73                                                  
CONECT   73   72                                                            
CONECT   74   52   17   46                                                  
MASTER        0    0    0    0    0    0    0    0   74    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₆₂O₁₄

Average Mass

1007.1420 Da

Monoisotopic Mass

1006.41396 Da

IUPAC Name

(2E)-1-{14-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-6-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,9,15-trihydroxy-3,3,19,19-tetramethyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicosa-5(10),6,8,13,15,17(21)-hexaen-16-yl}-3-phenylprop-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(C)(C)C3C4CC(C)(C)OC5=C4C(OC23)=C(CC2=C(O)C(C)=C(O)C(C(C)=O)=C2O)C(O)=C5C(=O)\C=C\C2=CC=CC=C2)C(C(=O)\C=C\C2=CC=C(O)C(O)=C2)=C1O

InChI Identifier

InChI=1/C60H62O14/c1-29(2)14-13-15-30(3)18-22-35-51(68)45(41(64)25-21-34-20-23-39(62)42(65)26-34)57-47(52(35)69)58-48(60(8,9)74-57)38-28-59(6,7)73-56-44(38)55(72-58)37(27-36-49(66)31(4)50(67)43(32(5)61)53(36)70)54(71)46(56)40(63)24-19-33-16-11-10-12-17-33/h10-12,14,16-21,23-26,38,48,58,62,65-71H,13,15,22,27-28H2,1-9H3/b24-19+,25-21+,30-18+

InChI Key

HNOOKWULGOVOEF-DZUDFOKBNA-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	14.02	ChemAxon
pKa (Strongest Acidic)	5.61	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	240.74 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	287.32 m³·mol⁻¹	ChemAxon
Polarizability	111.37 Å³	ChemAxon
Number of Rings	8	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 C (NP0351156)

MOL for NP0351156 (runachalcone C)

3D MOL for NP0351156 (runachalcone C)

3D SDF for NP0351156 (runachalcone C)

3D-SDF for NP0351156 (runachalcone C)

PDB for NP0351156 (runachalcone C)

3D PDB for NP0351156 (runachalcone C)

SMILES for NP0351156 (runachalcone C)

INCHI for NP0351156 (runachalcone C)

Structure for NP0351156 (runachalcone C)

3D Structure for NP0351156 (runachalcone C)