NP-MRD: Showing NP-Card for (+)-Scortechinone A (NP0078726)

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Record Information

Version

2.0

Created at

2022-04-28 23:46:46 UTC

Updated at

2022-04-28 23:46:46 UTC

NP-MRD ID

NP0078726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Scortechinone A

Description

Scortechinone A belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. (+)-Scortechinone A is found in Garcinia acuminata, Garcinia scortechinii and Gardenia scortechinii. Based on a literature review very few articles have been published on Scortechinone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201462D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292201462D          

 41 46  0  0  1  0            999 V2000
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    4.8833    1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6445    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393    2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    1.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277    1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  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
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  7 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  6  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 25 34  1  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
 36 38  1  0  0  0  0
 24 39  1  0  0  0  0
  3 40  1  1  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]12C[C@@H]3C(C)(C)O[C@](CC=C(C)C)(C1=O)[C@@]31OC3=C(C(O)=C(CC=C(C)C)C4=C3C(C)(C)[C@@H](C)O4)C(=O)C1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O7/c1-17(2)11-12-20-25(35)23-26(36)21-15-32(38-10)16-22-31(8,9)41-33(29(32)37,14-13-18(3)4)34(21,22)40-28(23)24-27(20)39-19(5)30(24,6)7/h11,13,15,19,22,35H,12,14,16H2,1-10H3/t19-,22-,32-,33-,34+/m1/s1

> <INCHI_KEY>
JXVGZQWFGMBBFV-UORHYOFISA-N

> <FORMULA>
C34H42O7

> <MOLECULAR_WEIGHT>
562.703

> <EXACT_MASS>
562.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.82648280332209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-en-1-yl)-3,8,19-trioxahexacyclo[14.4.1.0^{2,14}.0^{2,18}.0^{4,12}.0^{5,9}]henicosa-4(12),5(9),10,14-tetraene-13,17-dione

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
6.891240465000002

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.781236300309414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8743221394501695

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
158.5379

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-en-1-yl)-3,8,19-trioxahexacyclo[14.4.1.0^{2,14}.0^{2,18}.0^{4,12}.0^{5,9}]henicosa-4(12),5(9),10,14-tetraene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.354  -0.624   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.021  -1.811   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.099   0.910   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.193   2.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.724   1.741   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.790   0.086   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.109  -0.747   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.611  -2.459   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.973  -2.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.292  -1.397   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.518  -0.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.508  -3.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.583  -3.938   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.622  -1.514   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.645  -3.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.184  -3.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.487  -5.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.515  -2.138   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.350  -0.267   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.634   0.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.464   2.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.023   2.722   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.679   4.280   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.705   3.059   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.115   2.441   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.285   0.910   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.045  -0.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.529  -1.464   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.069  -1.455   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.536   0.012   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.543  -2.134   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.512  -2.835   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.103  -3.045   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.346   3.488   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.933   4.988   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.455   5.518   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.840   7.051   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.700   4.530   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.546   4.640   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.245   1.904   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.798   3.408   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4   11   40                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7   10   19                                             
CONECT    7    6    1    8   14                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   12   13                                             
CONECT   10    9    6   11                                                  
CONECT   11   10    3                                                       
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21    5   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   39                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   20   28                                                  
CONECT   28   27   29   32   33                                             
CONECT   29   28   30   31                                                  
CONECT   30   29   26                                                       
CONECT   31   29                                                            
CONECT   32   28                                                            
CONECT   33   28                                                            
CONECT   34   25   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   24                                                            
CONECT   40    3   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂O₇

Average Mass

562.7030 Da

Monoisotopic Mass

562.29305 Da

IUPAC Name

(1R,2R,7R,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-en-1-yl)-3,8,19-trioxahexacyclo[14.4.1.0^{2,14}.0^{2,18}.0^{4,12}.0^{5,9}]henicosa-4(12),5(9),10,14-tetraene-13,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@]12C[C@@H]3C(C)(C)O[C@](CC=C(C)C)(C1=O)[C@@]31OC3=C(C(O)=C(CC=C(C)C)C4=C3C(C)(C)[C@@H](C)O4)C(=O)C1=C2

InChI Identifier

InChI=1S/C34H42O7/c1-17(2)11-12-20-25(35)23-26(36)21-15-32(38-10)16-22-31(8,9)41-33(29(32)37,14-13-18(3)4)34(21,22)40-28(23)24-27(20)39-19(5)30(24,6)7/h11,13,15,19,22,35H,12,14,16H2,1-10H3/t19-,22-,32-,33-,34+/m1/s1

InChI Key

JXVGZQWFGMBBFV-UORHYOFISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia acuminata	LOTUS Database	35616633
Garcinia scortechinii	Plant	KNApSAcK
Gardenia scortechinii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Coumaran
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Oxepane
Phenol
Benzenoid
Vinylogous acid
Oxolane
Ketone
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	5.25	ALOGPS
logP	6.89	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.78	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.54 m³·mol⁻¹	ChemAxon
Polarizability	62.83 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042967

Chemspider ID

23326671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Scortechinone A (NP0078726)

MOL for NP0078726 ((+)-Scortechinone A)

3D MOL for NP0078726 ((+)-Scortechinone A)

3D SDF for NP0078726 ((+)-Scortechinone A)

3D-SDF for NP0078726 ((+)-Scortechinone A)

PDB for NP0078726 ((+)-Scortechinone A)

3D PDB for NP0078726 ((+)-Scortechinone A)

SMILES for NP0078726 ((+)-Scortechinone A)

INCHI for NP0078726 ((+)-Scortechinone A)

Structure for NP0078726 ((+)-Scortechinone A)

3D Structure for NP0078726 ((+)-Scortechinone A)