NP-MRD: Showing NP-Card for Daturafoliside I (NP0332992)

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Record Information

Version

1.0

Created at

2024-05-03 03:58:24 UTC

Updated at

2024-05-03 03:59:45 UTC

NP-MRD ID

NP0332992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daturafoliside I

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152306352D          

 44 49  0  0  1  0            999 V2000
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M  END


  Mrv2104 01152306352D          

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M  END
> <DATABASE_ID>
NP0332992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C1CCC2C3[C@@H](O)C=C4C=CCC(=O)[C@]4(C)C3CC[C@]12C)C1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5-6,13,17,20-25,27-30,32,35-36,38-40H,7-12,14-15H2,1-4H3/t17-,20?,21?,22?,23-,24?,25+,27?,28+,29-,30+,32+,33+,34-/m0/s1

> <INCHI_KEY>
ZKPXDCPRHDFPTL-ADIZROTISA-N

> <FORMULA>
C34H48O10

> <MOLECULAR_WEIGHT>
616.748

> <EXACT_MASS>
616.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.26134141566865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1S)-1-[(4R,9aR,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

> <JCHEM_LOGP>
1.8844524506666644

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.198926660404652

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210361859532176

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9112427278359645

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
161.33280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1S)-1-[(4R,9aR,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,8H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.610  -0.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.190  -1.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.715  -2.205   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -12.296  -3.632   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -13.821  -3.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.402  -5.269   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -13.456  -6.485   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -14.766  -2.627   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -16.292  -2.837   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.237  -1.622   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -18.763  -1.832   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -16.872  -4.264   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -18.398  -4.474   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -15.927  -5.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -16.507  -6.906   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.245  -3.211   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.719  -3.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.559  -6.874   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.888  -0.716   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.825  -4.637   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   20                                                       
CONECT    4    2    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16                                                            
CONECT   18    4   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19    3   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   34   42                                             
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   26   23   38                                             
CONECT   38   37                                                            
CONECT   39   31   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   32   43                                                  
CONECT   43   42                                                            
CONECT   44   18                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₀

Average Mass

616.7480 Da

Monoisotopic Mass

616.32475 Da

IUPAC Name

6-[(1S)-1-[(4R,9aR,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

Traditional Name

6-[(1S)-1-[(4R,9aR,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,8H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

C[C@@H](C1CCC2C3[C@@H](O)C=C4C=CCC(=O)[C@]4(C)C3CC[C@]12C)C1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1

InChI Identifier

InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5-6,13,17,20-25,27-30,32,35-36,38-40H,7-12,14-15H2,1-4H3/t17-,20?,21?,22?,23-,24?,25+,27?,28+,29-,30+,32+,33+,34-/m0/s1

InChI Key

ZKPXDCPRHDFPTL-ADIZROTISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CD₃OD, simulated)	570075670@qq.com	黑龙江中医药大学	Pan juan	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
stramonium		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	1.88	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.33 m³·mol⁻¹	ChemAxon
Polarizability	68.26 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Pan J, Liu Y, Li XY, Wang SY, Wu JT, Li MM, Guan W, Mohammed Algradi A, Kuang HX, Yang BY: Cytotoxic withanolides from the leaves of Datura stramonium L. Chem Biodivers. 2024 Feb;21(2):e202301655. doi: 10.1002/cbdv.202301655. Epub 2024 Jan 12. [PubMed:38084071 ]

Showing NP-Card for Daturafoliside I (NP0332992)

MOL for NP0332992 (Daturafoliside I)

3D MOL for NP0332992 (Daturafoliside I)

3D SDF for NP0332992 (Daturafoliside I)

3D-SDF for NP0332992 (Daturafoliside I)

PDB for NP0332992 (Daturafoliside I)

3D PDB for NP0332992 (Daturafoliside I)

SMILES for NP0332992 (Daturafoliside I)

INCHI for NP0332992 (Daturafoliside I)

Structure for NP0332992 (Daturafoliside I)

3D Structure for NP0332992 (Daturafoliside I)