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

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Record Information
Version2.0
Created at2024-09-11 05:48:09 UTC
Updated at2024-09-11 05:48:09 UTC
NP-MRD IDNP0336341
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
Description It was first documented in 2024 (PMID: 39289796).
Structure
Thumb
MOLSDFPDBSMILESInChI

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


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

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

  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

$$$$

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

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3D PDB for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)
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SMILES for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C
Download
INCHI for NP0336341 ((3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside)
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+
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H34O8
Average Mass390.4730 Da
Monoisotopic Mass390.22537 Da
IUPAC Name2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot 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 KeyMRPDHXXPDCVBPQ-AATRIKPKNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.59ChemAxon
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity97.62 m³·mol⁻¹ChemAxon
Polarizability41.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Liu Q, Xiong X, Lin H, Zhang L, Chen N, Liu X, Liu T: Antifungal effect of cinnamon essential oil against Penicillium oxalicum on rice noodles. J Food Sci. 2024 Sep 17. doi: 10.1111/1750-3841.17363. [PubMed:39289796  ] 
  2. Kim H, Chin KB: Evaluation of green kiwifruit juice extract on physicochemical properties, antioxidant activity, and tenderness of beef M. semitendinosus with in vitro digestion. J Food Sci. 2024 Sep 17. doi: 10.1111/1750-3841.17360. [PubMed:39289795  ] 
  3. Bao Z, Wang P, Li Y, Ding H, Wen J, Zou K, Wang X, Yu Y, Li X, Liu Y, Jin H, Wu L, Ying J: EphrinB2-mediated chondrocyte autophagy induces post-traumatic arthritis via rupture of cartilage homeostasis. J Cell Mol Med. 2024 Sep;28(18):e70095. doi: 10.1111/jcmm.70095. [PubMed:39289794  ] 
  4. Higashi T, Okamura H, Sato TK, Morinaga T, Satoh R, Suzuki Y: Influence of Initial Secondary Structure on Conformation and Mechanical Properties of Spider Silk Protein Gels. ACS Biomater Sci Eng. 2024 Sep 17. doi: 10.1021/acsbiomaterials.4c00809. [PubMed:39289793  ] 
  5. Zhu GF, Vidyarthi SK, Zhou XQ, Zhang YL, Lei DW, Li LX, Shi JF, Chen PX, Xie QZ, Xiao HW: Multiphysical field and multiobjective mathematical modeling of grain-oilseed storage: Current status and future trends. Compr Rev Food Sci Food Saf. 2024 Sep;23(5):e13432. doi: 10.1111/1541-4337.13432. [PubMed:39289792  ]