NP-MRD: Showing NP-Card for (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside (NP0336341)

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Record Information

Version

2.0

Created at

2024-09-11 05:48:09 UTC

Updated at

2024-09-11 05:48:09 UTC

NP-MRD ID

NP0336341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside

Description

Based on a literature review very few articles have been published on (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308202D          

 27 28  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    8.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END


  Mrv2104 05262308202D          

 27 28  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    8.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
MRPDHXXPDCVBPQ-AATRIKPKNA-N

> <FORMULA>
C19H34O8

> <MOLECULAR_WEIGHT>
390.473

> <EXACT_MASS>
390.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42544440391248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.5914568073333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.112417416735385

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198935254450399

> <JCHEM_PKA_STRONGEST_BASIC>
-2.70040772955148

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
97.6189

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-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       7.658  11.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.021  14.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.141  10.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.131  11.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.528  13.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  12.369   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.325   8.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.657   8.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.138  21.697   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.325  10.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.538  14.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.991   8.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.611  20.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.095  19.982   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.568  18.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.558  17.356   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.075  17.623   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.657  10.420   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.991  11.190   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.148  22.877   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.991   6.570   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.105  21.162   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.948  18.268   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.031  15.908   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.981  12.369   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.064  16.443   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.601  19.070   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5    6   11                                                       
CONECT    6    5   19                                                       
CONECT    7   10   12                                                       
CONECT    8   12   18                                                       
CONECT    9   13   20                                                       
CONECT   10    1    7   19                                                  
CONECT   11    2    5   26                                                  
CONECT   12    7    8   21                                                  
CONECT   13    9   14   27                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   26   27                                                  
CONECT   18    3    4    8   19                                             
CONECT   19    6   10   18   25                                             
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   19                                                            
CONECT   26   11   17                                                       
CONECT   27   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₄O₈

Average Mass

390.4730 Da

Monoisotopic Mass

390.22537 Da

IUPAC Name

2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+

InChI Key

MRPDHXXPDCVBPQ-AATRIKPKNA-N

Experimental Spectra

Not Available

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	-0.59	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.62 m³·mol⁻¹	ChemAxon
Polarizability	41.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

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 (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside (NP0336341)

MOL for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D MOL for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D SDF for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D-SDF for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

PDB for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D PDB for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

SMILES for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

INCHI for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

Structure for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)

3D Structure for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)