NP-MRD: Showing NP-Card for petiolaroside (NP0243688)

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Record Information

Version

2.0

Created at

2022-09-07 04:17:45 UTC

Updated at

2022-09-07 04:17:45 UTC

NP-MRD ID

NP0243688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

petiolaroside

Description

Petiolaroside, also known as vincetoxicoside a, belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. petiolaroside is found in Aconitum lycoctonum, Androsace umbellata, Arabidopsis thaliana, Sorbus aria, Asplenium viride, Barbarea vulgaris, Elaeodendron xylocarpum, Ligustrum vulgare, Potentilla erecta, Pyracantha coccinea, Hylotelephium telephium, Sinocrassula indica and Vicia sativa. Petiolaroside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309272006302D          

 43 47  0  0  0  0            999 V2000
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 10 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END

  Mrv1652309272006302D          

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10013.972110007.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.257510007.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10014.689410007.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.822210006.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.822610005.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.258610005.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.648010005.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.258610008.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.973310012.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 22 12  1  0  0  0  0
 20 15  2  0  0  0  0
 18 21  2  0  0  0  0
  9  2  1  0  0  0  0
 16  4  1  0  0  0  0
 18  3  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  4  1  6  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 25  8  1  6  0  0  0
 26  7  1  1  0  0  0
 29 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 32 38  1  1  0  0  0
 35 37  1  6  0  0  0
 38 39  1  0  0  0  0
 31 32  1  0  0  0  0
 33 40  1  6  0  0  0
 34 41  1  1  0  0  0
 32 33  1  0  0  0  0
 36 42  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 42 30  1  0  0  0  0
 21 29  1  0  0  0  0
  1 29  2  0  0  0  0
 30 22  2  0  0  0  0
 10 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1

> <INCHI_KEY>
OTUCXMIQUNROBJ-JFNZIVIESA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.043786231241405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-1.3659934226666668

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.570246476398335

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083800054220686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

> <JCHEM_POLAR_SURFACE_AREA>
265.5199999999999

> <JCHEM_REFRACTIVITY>
139.8762

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8688.7528681.235   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8695.4158688.179   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8686.0888681.235   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8683.4258685.874   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8680.7628687.414   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8678.0928685.874   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8680.7628681.254   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8678.0928682.793   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8694.0848687.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8692.7508688.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8691.4178687.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8691.4178685.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8692.7508685.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8694.0848685.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8686.0888685.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8684.7548685.095   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8684.7548683.555   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8686.0888682.785   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8688.7508685.865   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8687.4178685.095   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8687.4178683.555   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8690.0848685.095   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8680.7608685.871   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8679.4268685.102   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8679.4268683.562   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8680.7608682.792   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8682.0938683.562   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8682.0938685.102   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8688.7498682.785   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8690.0848683.556   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0    8690.0738680.461   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0    8690.0738678.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8691.4148678.143   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8692.7488678.915   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8692.7488680.461   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8691.4148681.234   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0    8694.0878681.233   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0    8688.7358678.142   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0    8688.7358676.597   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0    8691.4168676.598   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0    8694.0108677.835   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0    8691.4168682.779   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0    8692.7508689.725   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    9                                                            
CONECT    3   18                                                            
CONECT    4   16   28                                                       
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   26                                                            
CONECT    8   25                                                            
CONECT    9   10   14    2                                                  
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   16   20                                                       
CONECT   16   15   17    4                                                  
CONECT   17   16   18                                                       
CONECT   18   17   21    3                                                  
CONECT   19   20   22                                                       
CONECT   20   21   19   15                                                  
CONECT   21   20   18   29                                                  
CONECT   22   19   12   30                                                  
CONECT   23   24   28    5                                                  
CONECT   24   23   25    6                                                  
CONECT   25   24   26    8                                                  
CONECT   26   25   27    7                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27    4                                                  
CONECT   29   30   21    1                                                  
CONECT   30   29   42   22                                                  
CONECT   31   36   32                                                       
CONECT   32   38   31   33                                                  
CONECT   33   40   32   34                                                  
CONECT   34   41   33   35                                                  
CONECT   35   36   37   34                                                  
CONECT   36   35   31   42                                                  
CONECT   37   35                                                            
CONECT   38   32   39                                                       
CONECT   39   38                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   36   30                                                       
CONECT   43   10                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
7-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	ChEBI
Quercetin-3-O-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside	ChEBI
Vincetoxicoside a	ChEBI
7-((6-Deoxy-a-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	Generator
7-((6-Deoxy-α-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	Generator
Quercetin-3-O-b-D-glucopyranoside-7-O-a-L-rhamnopyranoside	Generator
Quercetin-3-O-β-D-glucopyranoside-7-O-α-L-rhamnopyranoside	Generator
Quercetin 3-O-glucoside-7-O-rhamnoside	MeSH
3-O-(beta-Glucosyl)-7-O-rhamnosylquercetin	PhytoBank
3-O-(β-Glucosyl)-7-O-rhamnosylquercetin	PhytoBank
3-O-beta-Glucopyranosylquercetin 7-O-alpha-rhamnopyranoside	PhytoBank
3-O-β-Glucopyranosylquercetin 7-O-α-rhamnopyranoside	PhytoBank
3-beta-D-Glucosyl-7-rhamnosylquercetin	PhytoBank
3-β-D-Glucosyl-7-rhamnosylquercetin	PhytoBank
3-beta-Glucosyl-7-rhamnosylquercetin	PhytoBank
3-β-Glucosyl-7-rhamnosylquercetin	PhytoBank
Quercetin 3-O-beta-D-glucopyranosyl 7-O-alpha-L-rhamnopyranoside	PhytoBank
Quercetin 3-O-β-D-glucopyranosyl 7-O-α-L-rhamnopyranoside	PhytoBank
3-O-beta-Glucopyranosylquercetin 7-O-α-rhamnopyranoside	PhytoBank
Quercetin 3-O-beta-D-glucopyranosyl 7-O-α-L-rhamnopyranoside	PhytoBank
Quercetin 3-O-glucoside 7-O-rhamnoside	PhytoBank
Quercetin 3-glucoside 7-rhamnoside	PhytoBank
Quercetol 3-glucoside 7-rhamnoside	PhytoBank
Quercetin 3-O-beta-D-glucopyranoside 7-O-alpha-L-rhamnopyranoside	PhytoBank
Quercetin 3-O-β-D-glucopyranoside 7-O-α-L-rhamnopyranoside	PhytoBank

Chemical Formula

C₂₇H₃₀O₁₆

Average Mass

610.5210 Da

Monoisotopic Mass

610.15338 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1

InChI Key

OTUCXMIQUNROBJ-JFNZIVIESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum lycoctonum	LOTUS Database	35616633
Androsace umbellata	LOTUS Database	35616633
Arabidopsis thaliana	LOTUS Database	35616633
Aria edulis	LOTUS Database	35616633
Asplenium viride	LOTUS Database	35616633
Barbarea vulgaris	LOTUS Database	35616633
Elaeodendron xylocarpum	LOTUS Database	35616633
Ligustrum vulgare	LOTUS Database	35616633
Potentilla erecta	LOTUS Database	35616633
Pyracantha coccinea	LOTUS Database	35616633
Sedum telephium	LOTUS Database	35616633
Sinocrassula indica	LOTUS Database	35616633
Vicia sativa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Pyran
Monosaccharide
Benzenoid
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:67931 )
trihydroxyflavone (CHEBI:67931 )
quercetin O-glucoside (CHEBI:67931 )

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	-0.24	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.88 m³·mol⁻¹	ChemAxon
Polarizability	58.04 Å³	ChemAxon
Number of Rings	5	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

29273176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25080064

PDB ID

Not Available

ChEBI ID

67931

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for petiolaroside (NP0243688)

MOL for NP0243688 (petiolaroside)

3D MOL for NP0243688 (petiolaroside)

3D SDF for NP0243688 (petiolaroside)

3D-SDF for NP0243688 (petiolaroside)

PDB for NP0243688 (petiolaroside)

3D PDB for NP0243688 (petiolaroside)

SMILES for NP0243688 (petiolaroside)

INCHI for NP0243688 (petiolaroside)

Structure for NP0243688 (petiolaroside)

3D Structure for NP0243688 (petiolaroside)