NP-MRD: Showing NP-Card for (3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside] (NP0336315)

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Record Information

Version

2.0

Created at

2024-09-11 05:40:28 UTC

Updated at

2024-09-11 05:40:28 UTC

NP-MRD ID

NP0336315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside]

Description

Based on a literature review very few articles have been published on (3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308122D          

 60 67  0  0  0  0            999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0336315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(COC2OCC(O)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C2O)CC1O

> <INCHI_IDENTIFIER>
InChI=1/C45H74O15/c1-40(2)16-23-22-8-9-28-42(5)12-11-29(49)41(3,4)27(42)10-13-44(28,7)43(22,6)14-15-45(23,17-30(40)50)21-58-37-33(53)35(25(47)19-55-37)60-39-34(54)36(26(48)20-57-39)59-38-32(52)31(51)24(46)18-56-38/h8,23-39,46-54H,9-21H2,1-7H3

> <INCHI_KEY>
PUHAZANIUBMAAJ-UHFFFAOYNA-N

> <FORMULA>
C45H74O15

> <MOLECULAR_WEIGHT>
855.072

> <EXACT_MASS>
854.502771683

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.18184905961735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
1.4700564996666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.261068647799007

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.812740145210116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9316682391512696

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999996

> <JCHEM_REFRACTIVITY>
214.54990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}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     -10.760   0.302   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.760  -1.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.426  -2.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.096  -1.239   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.096   0.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.426   1.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.762  -2.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.432  -1.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.432   0.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.762   1.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.104   1.070   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.104   2.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.432   3.369   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.762   2.603   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.776   0.302   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.450   1.070   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.450   2.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.776   3.369   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.127   3.369   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.127   4.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.450   5.655   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.776   4.895   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.221   6.991   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.679   6.991   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.206   5.655   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.116   1.834   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.115   0.294   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.104  -0.471   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.432   1.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.096   1.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.197  -3.346   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.656  -3.346   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.094  -2.009   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.219  -0.475   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.552   0.295   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.886  -0.474   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.887  -2.014   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.553  -2.785   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.219  -2.015   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.221  -2.783   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.114  -2.786   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.554  -4.325   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.888  -5.094   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.222  -4.323   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.556  -5.093   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.556  -6.633   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.223  -7.403   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.889  -6.634   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.890  -7.402   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.224  -8.943   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.556  -7.405   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.891  -9.714   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.557  -8.945   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.223  -9.715   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.224 -11.255   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.558 -12.025   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.891 -11.254   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.225 -12.023   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.559 -13.565   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.109 -12.026   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   31   32                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   30                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   26                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   18   21                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   17   27                                                       
CONECT   27   26   34                                                       
CONECT   28   11                                                            
CONECT   29    9                                                            
CONECT   30    5                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    2                                                            
CONECT   34   27   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39   42                                                  
CONECT   39   34   38   41                                                  
CONECT   40   37                                                            
CONECT   41   39                                                            
CONECT   42   38   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   51                                                  
CONECT   49   46                                                            
CONECT   50   47   52                                                       
CONECT   51   48                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   52   56   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₄O₁₅

Average Mass

855.0720 Da

Monoisotopic Mass

854.50277 Da

IUPAC Name

2-{[2-({2-[(3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-{[2-({2-[(3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(COC2OCC(O)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C2O)CC1O

InChI Identifier

InChI=1/C45H74O15/c1-40(2)16-23-22-8-9-28-42(5)12-11-29(49)41(3,4)27(42)10-13-44(28,7)43(22,6)14-15-45(23,17-30(40)50)21-58-37-33(53)35(25(47)19-55-37)60-39-34(54)36(26(48)20-57-39)59-38-32(52)31(51)24(46)18-56-38/h8,23-39,46-54H,9-21H2,1-7H3

InChI Key

PUHAZANIUBMAAJ-UHFFFAOYNA-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	1.47	ChemAxon
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	237.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	214.55 m³·mol⁻¹	ChemAxon
Polarizability	94.18 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

Showing NP-Card for (3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside] (NP0336315)

MOL for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])

3D MOL for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])

3D SDF for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])

3D-SDF for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])

PDB for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])

3D PDB for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])

SMILES for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])

INCHI for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])

Structure for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])

3D Structure for NP0336315 ((3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside])