NP-MRD: Showing NP-Card for Dstramonin B (NP0331645)

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Record Information

Version

1.0

Created at

2023-05-26 16:00:18 UTC

Updated at

2024-05-14 23:13:22 UTC

NP-MRD ID

NP0331645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dstramonin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305262318002D          

 28 31  0  0  1  0            999 V2000
    0.0142    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    2.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    3.7178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6443    4.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    5.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5478    5.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    6.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    5.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    4.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1137    4.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    3.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.8665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9132    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.8428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7199    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6052    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.0529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5294   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  2  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 16 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
M  END


  Mrv1652305262318002D          

 28 31  0  0  1  0            999 V2000
    0.0142    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    2.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    3.7178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6443    4.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    5.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5478    5.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    6.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    5.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    4.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1137    4.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    3.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.8665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9132    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.8428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7199    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6052    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.0529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5294   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  2  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 16 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC=C[C@]23CC[C@](C[C@@]12C)(O3)C(=C)CO[C@H]1O[C@@H](CO)C(O)[C@@H](O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O7/c1-12-5-4-6-21-8-7-20(28-21,11-19(12,21)3)13(2)10-26-18-17(25)16(24)15(23)14(9-22)27-18/h4,6,12,14-18,22-25H,2,5,7-11H2,1,3H3/t12-,14-,15?,16+,17?,18-,19-,20+,21-/m0/s1

> <INCHI_KEY>
YOAONFYUSMWSJY-JVOXLQJASA-N

> <FORMULA>
C21H32O7

> <MOLECULAR_WEIGHT>
396.48

> <EXACT_MASS>
396.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.34036018555219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R,6S)-2-({2-[(1R,5S,6S,8R)-5,6-dimethyl-11-oxatricyclo[6.2.1.0^{1,6}]undec-2-en-8-yl]prop-2-en-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.5103719163333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200069682440095

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210509031210947

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523472523

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
101.29909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,6S)-2-({2-[(1R,5S,6S,8R)-5,6-dimethyl-11-oxatricyclo[6.2.1.0^{1,6}]undec-2-en-8-yl]prop-2-en-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.027   2.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.563   2.896   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.241   4.279   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.383   5.557   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.061   6.940   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.203   8.219   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.881   9.601   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.023  10.880   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.701  12.262   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.417   9.705   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.096  11.088   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.276   8.427   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.812   8.531   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.598   7.044   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.456   5.765   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.421   1.617   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.571   2.612   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.660   1.573   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.077   3.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.190   1.904   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.730   3.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.106   0.679   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.527  -0.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.992  -1.032   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.926   0.099   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.855  -0.180   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.918  -0.459   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.123   0.959   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    2   17   26   28                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   18   26   27                                             
CONECT   26   25   16                                                       
CONECT   27   25   28                                                       
CONECT   28   27   16                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₇

Average Mass

396.4800 Da

Monoisotopic Mass

396.21480 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1CC=C[C@]23CC[C@](C[C@@]12C)(O3)C(=C)CO[C@H]1O[C@@H](CO)C(O)[C@@H](O)C1O

InChI Identifier

InChI=1S/C21H32O7/c1-12-5-4-6-21-8-7-20(28-21,11-19(12,21)3)13(2)10-26-18-17(25)16(24)15(23)14(9-22)27-18/h4,6,12,14-18,22-25H,2,5,7-11H2,1,3H3/t12-,14-,15?,16+,17?,18-,19-,20+,21-/m0/s1

InChI Key

YOAONFYUSMWSJY-JVOXLQJASA-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	2024-05-14	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

External Links

Not Available

References

General References

Pan J, Liu Y, Wang AF, Wu JT, Yang R, Guan W, Algradi AM, Kuang HX, Yang BY: Cytotoxicity sesquiterpenoids from the leaves of Datura stramonium L. Nat Prod Res. 2024 May;38(10):1639-1646. doi: 10.1080/14786419.2023.2214292. Epub 2023 May 17. [PubMed:37198914 ]

Showing NP-Card for Dstramonin B (NP0331645)

MOL for NP0331645 (Dstramonin B)

3D MOL for NP0331645 (Dstramonin B)

3D SDF for NP0331645 (Dstramonin B)

3D-SDF for NP0331645 (Dstramonin B)

PDB for NP0331645 (Dstramonin B)

3D PDB for NP0331645 (Dstramonin B)

SMILES for NP0331645 (Dstramonin B)

INCHI for NP0331645 (Dstramonin B)

Structure for NP0331645 (Dstramonin B)

3D Structure for NP0331645 (Dstramonin B)