NP-MRD: Showing NP-Card for runachalcone B (NP0351158)

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Record Information

Version

2.0

Created at

2025-06-19 21:42:24 UTC

Updated at

2025-09-26 03:41:06 UTC

NP-MRD ID

NP0351158

Natural Product DOI

https://doi.org/10.57994/4147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

runachalcone B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


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 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 61 68  1  0  0  0  0
 56 69  2  0  0  0  0
 11 69  1  0  0  0  0
 69 70  1  0  0  0  0
 49 71  1  0  0  0  0
 17 71  1  0  0  0  0
 43 71  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351158

> <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(C\C=C(/C)CCC=C(C)C)C(O)=C5C(=O)\C=C\C2=CC=C(O)C=C2)C(C(=O)\C=C\C2=CC=C(O)C(O)=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C60H68O11/c1-33(2)13-11-15-35(5)17-26-40-52(66)48(45(64)30-23-38-22-28-43(62)46(65)31-38)57-50(53(40)67)58-51(60(9,10)71-57)42-32-59(7,8)70-56-47(42)55(69-58)41(27-18-36(6)16-12-14-34(3)4)54(68)49(56)44(63)29-21-37-19-24-39(61)25-20-37/h13-14,17-25,28-31,42,51,58,61-62,65-68H,11-12,15-16,26-27,32H2,1-10H3/b29-21+,30-23+,35-17+,36-18+

> <INCHI_KEY>
MCBJWAOMOSGKAH-FGFXELENNA-N

> <FORMULA>
C60H68O11

> <MOLECULAR_WEIGHT>
965.193

> <EXACT_MASS>
964.47616301

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
111.32740362550439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{6-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-8,14-bis[(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-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_LOGP>
14.554476587

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3964269984125925

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.738153413698637

> <JCHEM_PKA_STRONGEST_BASIC>
-4.634008936877686

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
286.22639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-{6-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-8,14-bis[(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-(4-hydroxyphenyl)prop-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  C   UNK     0       4.684  -7.361   0.000  0.00  0.00           C+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       1.659 -10.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.163 -12.308   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.155 -13.472   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.676 -12.599   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.659  -2.704   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.651  -3.868   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.155  -1.249   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.357  -0.958   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.365  -2.122   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.861   0.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.373   0.788   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.878   2.243   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.390   2.534   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.894   3.990   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.886   5.154   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.390   6.609   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.373   4.863   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.869   3.408   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.163  -0.085   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.659   1.370   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667   2.534   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.346   3.325   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.217   3.973   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.180   2.243   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.684   0.788   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.196   0.497   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.204   1.661   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.883   2.452   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.753   3.100   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.716   1.370   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.220  -0.085   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.733  -0.376   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.741   0.788   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.253   0.497   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      11.237   2.243   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.725   2.534   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.220   3.990   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.708   4.281   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.204   5.736   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.212   6.900   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       7.708   8.355   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.725   6.609   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.733   7.773   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      10.229   5.154   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.237  -1.831   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      12.749  -2.122   0.000  0.00  0.00           O+0
HETATM   71  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   69                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   55                                                  
CONECT   15   14   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   71                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   31   44   71                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50   71                                                  
CONECT   50   49   15   51                                                  
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55                                                       
CONECT   55   54   14   56                                                  
CONECT   56   55   57   69                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   68                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   61                                                       
CONECT   69   56   11   70                                                  
CONECT   70   69                                                            
CONECT   71   49   17   43                                                  
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₆₈O₁₁

Average Mass

965.1930 Da

Monoisotopic Mass

964.47616 Da

IUPAC Name

(2E)-1-{6-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-8,14-bis[(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-(4-hydroxyphenyl)prop-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(C\C=C(/C)CCC=C(C)C)C(O)=C5C(=O)\C=C\C2=CC=C(O)C=C2)C(C(=O)\C=C\C2=CC=C(O)C(O)=C2)=C1O

InChI Identifier

InChI=1/C60H68O11/c1-33(2)13-11-15-35(5)17-26-40-52(66)48(45(64)30-23-38-22-28-43(62)46(65)31-38)57-50(53(40)67)58-51(60(9,10)71-57)42-32-59(7,8)70-56-47(42)55(69-58)41(27-18-36(6)16-12-14-34(3)4)54(68)49(56)44(63)29-21-37-19-24-39(61)25-20-37/h13-14,17-25,28-31,42,51,58,61-62,65-68H,11-12,15-16,26-27,32H2,1-10H3/b29-21+,30-23+,35-17+,36-18+

InChI Key

MCBJWAOMOSGKAH-FGFXELENNA-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	14.55	ChemAxon
pKa (Strongest Acidic)	6.74	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	286.23 m³·mol⁻¹	ChemAxon
Polarizability	111.33 Å³	ChemAxon
Number of Rings	7	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 B (NP0351158)

MOL for NP0351158 (runachalcone B)

3D MOL for NP0351158 (runachalcone B)

3D SDF for NP0351158 (runachalcone B)

3D-SDF for NP0351158 (runachalcone B)

PDB for NP0351158 (runachalcone B)

3D PDB for NP0351158 (runachalcone B)

SMILES for NP0351158 (runachalcone B)

INCHI for NP0351158 (runachalcone B)

Structure for NP0351158 (runachalcone B)

3D Structure for NP0351158 (runachalcone B)