NP-MRD: Showing NP-Card for Prisconnatanone T (NP0332538)

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Record Information

Version

1.0

Created at

2024-02-22 00:17:36 UTC

Updated at

2024-04-19 10:10:46 UTC

NP-MRD ID

NP0332538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Prisconnatanone T

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02222400172D          

 25 27  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  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
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  1  0  0  0
  8 22  2  0  0  0  0
  3 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(OC)=C2C(=O)C3=C([C@H](O)[C@H](O)[C@@H](C)C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O7/c1-7-5-8-11(16(22)13(7)19)14(20)9-6-10(23-2)17(24-3)18(25-4)12(9)15(8)21/h6-7,13,16,19,22H,5H2,1-4H3/t7-,13+,16-/m0/s1

> <INCHI_KEY>
JLZIHCPLDFQVIX-GKPADCEHSA-N

> <FORMULA>
C18H20O7

> <MOLECULAR_WEIGHT>
348.351

> <EXACT_MASS>
348.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.72835001884607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3S)-1,2-dihydroxy-5,6,7-trimethoxy-3-methyl-1,2,3,4,9,10-hexahydroanthracene-9,10-dione

> <JCHEM_LOGP>
0.2970747120000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.811525571868666

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.234255023363701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2917403627895028

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
89.03539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S)-1,2-dihydroxy-5,6,7-trimethoxy-3-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-FEB-24         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   15                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11                                                            
CONECT   13    9   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14    7   16                                                  
CONECT   16   15   23                                                       
CONECT   17   14                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    8                                                            
CONECT   23    3   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀O₇

Average Mass

348.3510 Da

Monoisotopic Mass

348.12090 Da

IUPAC Name

(1S,2R,3S)-1,2-dihydroxy-5,6,7-trimethoxy-3-methyl-1,2,3,4,9,10-hexahydroanthracene-9,10-dione

Traditional Name

(1S,2R,3S)-1,2-dihydroxy-5,6,7-trimethoxy-3-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(OC)=C2C(=O)C3=C([C@H](O)[C@H](O)[C@@H](C)C3)C(=O)C2=C1

InChI Identifier

InChI=1S/C18H20O7/c1-7-5-8-11(16(22)13(7)19)14(20)9-6-10(23-2)17(24-3)18(25-4)12(9)15(8)21/h6-7,13,16,19,22H,5H2,1-4H3/t7-,13+,16-/m0/s1

InChI Key

JLZIHCPLDFQVIX-GKPADCEHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCL3, experimental)	chenxinyi@imm.ac.cn	Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College	Xinyi Chen	2024-02-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

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	0.3	ChemAxon
pKa (Strongest Acidic)	13.23	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.04 m³·mol⁻¹	ChemAxon
Polarizability	35.73 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Not Available

Showing NP-Card for Prisconnatanone T (NP0332538)

MOL for NP0332538 (Prisconnatanone T)

3D MOL for NP0332538 (Prisconnatanone T)

3D SDF for NP0332538 (Prisconnatanone T)

3D-SDF for NP0332538 (Prisconnatanone T)

PDB for NP0332538 (Prisconnatanone T)

3D PDB for NP0332538 (Prisconnatanone T)

SMILES for NP0332538 (Prisconnatanone T)

INCHI for NP0332538 (Prisconnatanone T)

Structure for NP0332538 (Prisconnatanone T)

3D Structure for NP0332538 (Prisconnatanone T)