NP-MRD: Showing NP-Card for Catalpol (NP0051764)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-27 23:00:23 UTC

Updated at

2022-04-27 23:00:23 UTC

NP-MRD ID

NP0051764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Catalpol

Description

(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Catalpol is found in Adonis sutchuenensis, Aragoa cundinamarcensis, Argylia radiata, Asistasia intrusa, Asystasia intrusa, Aureolaria flava, Buddleia globosa, Buddleia variabilis, Buddleja cordobensis, Buddleja globosa, Buddleja gloriosa, Buddleja spp., Buddleja variabilis, Camptoloma lyperiiflorum (Vatke) Hillard, Castilleja hispida, Castilleja integra, Castilleja miniata, Catalpa bignonioides, Catalpa ovata , Catalpa spp., Chelone obliqua, Eremophila maculata, Euphydryas cynthia, Globularia alypum, Globularia bisnagarica, Globularia dumulosa, Globularia orientalis, Globularia trichosantha, Globularia vulgaris L., Gmelina philippensis , Holmskioldia sanguinea, Lagotis brevituba, Lagotis stolonifera, Linaria macroura, Mackaya bella, Monochasma savatieri, Picrorhiza scrophulariiflora , Oreosolen wattii, Paederota lutea, Paulownia coreana, Paulownia tomentosa, Penstemon albidus, Penstemon ambiguus, Penstemon auriberbis, Penstemon barbatus, Penstemon centranthifolius, Penstemon newberryi, Penstemon parryi, Penstemon secundiflorus, Penstemon whippleanus, Picrorhiza kurrooa, Pinguicula fontiqueriana, Pinguicula moranensis, Plantago altissima , Plantago amplexicaulis, Plantago argentea, Plantago atrata, Plantago cornuti, Plantago hookeriana, Plantago lagopus, Plantago lanceolata , Plantago lundborgii, Plantago major , Plantago media , Plantago nivalis, Plantago ovata , Plantago patagonica, Plantago spp., Plantago uniflora, Rehmannia glutinosa , Scrophularia cryptophila, Scrophularia dentata, Scrophularia lepidota, Scrophularia scorodonia, Scrophularia trifoliata, Scrophularia umbrosa, Scutellaria albida, Scutellaria albida subsp.albida, Scutellaria hirta, Triaenophora rupestris, Tribolium castaneum, Verbascum cheiranthifolium, Verbascum lychnites, Verbascum lychnitis, Verbascum phlomoides, Verbascum sinuatum, Verbascum thapsus , Vernoica cymbalaria, Veronica alpina, Veronica anagallis, Veronica austriaca, Veronica austriaca L. , Veronica bellidioides, Veronica besseya, Veronica cuneifolia, Veronica cymbalaria, Veronica polita, Veronica francispetae, Veronica fuhsii, Veronica ligustrifolia A.Cunn, Veronica liwanensis, Veronica longifolia, Veronica officinalis, Veronica pectinata, Veronica perfoliata, Veronica persica , Veronica pulvinaris, Veronica salicifolia G. Forst., Veronica siaretensis, Veronica spp., Veronica thomsonii, Veronica turrilliana, Veronica x andersonii Lindl. et Pax, Veronicastrum sibiricum (L.) Pennell, Veronicastrum virginicum (L.) Farw. , Wulfenia baldaccii Degen, Wulfenia blechicii Lakusic subsp., Wulfenia orientalis BOISS. and Zaluzianskya capensis. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.4064    2.2998    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.4958    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    0.3389    1.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4258   -0.4636    1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -1.0587    0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4313   -0.1513   -0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -0.6109   -0.7996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9832   -0.7285   -2.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    0.3869   -3.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    1.1640   -2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    0.7019   -1.3833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6621    1.8143   -0.6522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8111    2.9205   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    1.2136    0.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7962    1.3462    1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    0.2279    0.8664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0289   -1.1219    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -1.5296    2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    0.4581   -0.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3622   -1.5507   -0.5418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1653   -2.8990   -0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -1.4645    0.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6646   -1.1094   -0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.5154    1.2830 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9739   -1.1814    2.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    3.2739    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.2030   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    2.1159    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    0.7903    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -1.9173    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -1.5942   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.6124   -3.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    2.0393   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.1999   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    2.0687   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    3.2602    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.9027    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.8765    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -1.1893    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -2.5027    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    1.4492   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -0.9969   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -3.0652   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -2.4755    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -1.0570   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    0.1877    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -1.0115    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 19  7  1  0
 19 11  1  0
 16 14  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  1
  5 30  1  1
  7 31  1  1
  9 32  1  0
 10 33  1  0
 11 34  1  6
 12 35  1  6
 13 36  1  0
 14 37  1  1
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
M  END


  Mrv1652304282201002D          

 25 28  0  0  1  0            999 V2000
    6.0351    3.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2314    2.4520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6355    1.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8434    2.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6472    2.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    3.4840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0468    4.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    4.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2359    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.6318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8480    0.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0253    0.2305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7130   -0.5332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3428   -1.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2818   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    2.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309    3.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 21 22  1  0  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
  1 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0051764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15+/m0/s1

> <INCHI_KEY>
LHDWRKICQLTVDL-TXUNDRDYSA-N

> <FORMULA>
C15H22O10

> <MOLECULAR_WEIGHT>
362.331

> <EXACT_MASS>
362.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.36984704596455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-3.431803609666667

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.081662421196974

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19162069297514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
161.6

> <JCHEM_REFRACTIVITY>
77.19149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.266   6.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.632   4.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.520   3.512   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.041   3.942   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.675   5.438   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.787   6.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.421   7.999   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.533   9.064   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.929   2.877   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.295   1.382   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.774   0.951   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.140  -0.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.028  -1.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.549  -1.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.183   0.316   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.647   0.430   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.064  -0.995   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.240  -1.990   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.126  -3.526   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.121   0.222   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.600   1.969   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.243   2.698   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.886   2.016   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.110   4.146   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.378   7.138   0.000  0.00  0.00           O+0
CONECT    1    2    6   25                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17   20   21                                             
CONECT   17   16   18   20                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   17   16                                                       
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23    3                                                            
CONECT   24    2                                                            
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₁₀

Average Mass

362.3310 Da

Monoisotopic Mass

362.12130 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15+/m0/s1

InChI Key

LHDWRKICQLTVDL-TXUNDRDYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Adonis sutchuenensis	Plant	KNApSAcK
Aragoa cundinamarcensis	Plant	KNApSAcK
Argylia radiata	Plant	KNApSAcK
Asistasia intrusa	-	KNApSAcK
Asystasia intrusa	Plant	KNApSAcK
Aureolaria flava	LOTUS Database	35616633
Buddleia globosa	Plant	KNApSAcK
Buddleia variabilis	Plant	KNApSAcK
Buddleja cordobensis	LOTUS Database	35616633
Buddleja globosa	LOTUS Database	35616633
Buddleja gloriosa	Plant	KNApSAcK
Buddleja spp.	Plant	KNApSAcK
Buddleja variabilis	Plant	KNApSAcK
Camptoloma lyperiiflorum (Vatke) Hillard	Plant	KNApSAcK
Castilleja hispida	LOTUS Database	35616633
Castilleja integra	Plant	KNApSAcK
Castilleja miniata	LOTUS Database	35616633
Catalpa bignonioides	LOTUS Database	35616633
Catalpa ovata	Plant	KNApSAcK
Catalpa spp.	Plant	KNApSAcK
Chelone obliqua	LOTUS Database	35616633
Eremophila maculata	LOTUS Database	35616633
Euphydryas cynthia	LOTUS Database	35616633
Globularia alypum	LOTUS Database	35616633
Globularia bisnagarica	LOTUS Database	35616633
Globularia dumulosa	LOTUS Database	35616633
Globularia orientalis	LOTUS Database	35616633
Globularia trichosantha	Plant	KNApSAcK
Globularia vulgaris L.	Plant	KNApSAcK
Gmelina philippensis	Plant	KNApSAcK
Holmskioldia sanguinea	LOTUS Database	35616633
Lagotis brevituba	LOTUS Database	35616633
Lagotis stolonifera	LOTUS Database	35616633
Linaria macroura	LOTUS Database	35616633
Mackaya bella	LOTUS Database	35616633
Monochasma savatieri	LOTUS Database	35616633
Neopicrorhiza scrophulariiflora	Plant	KNApSAcK
Oreosolen wattii	Plant	KNApSAcK
Paederota lutea	Plant	KNApSAcK
Paulownia coreana	LOTUS Database	35616633
Paulownia tomentosa	Plant	KNApSAcK
Penstemon albidus	LOTUS Database	35616633
Penstemon ambiguus	LOTUS Database	35616633
Penstemon auriberbis	LOTUS Database	35616633
Penstemon barbatus	LOTUS Database	35616633
Penstemon centranthifolius	LOTUS Database	35616633
Penstemon newberryi	LOTUS Database	35616633
Penstemon parryi	LOTUS Database	35616633
Penstemon secundiflorus	Plant	KNApSAcK
Penstemon whippleanus	LOTUS Database	35616633
Picrorhiza kurrooa	LOTUS Database	35616633
Pinguicula fontiqueriana	LOTUS Database	35616633
Pinguicula moranensis	LOTUS Database	35616633
Plantago altissima	Plant	KNApSAcK
Plantago amplexicaulis	Plant	KNApSAcK
Plantago argentea	Plant	KNApSAcK
Plantago atrata	Plant	KNApSAcK
Plantago cornuti	Plant	KNApSAcK
Plantago hookeriana	Plant	KNApSAcK
Plantago lagopus	Plant	KNApSAcK
Plantago lanceolata	Plant	KNApSAcK
Plantago lundborgii	Plant	KNApSAcK
Plantago major	Plant	KNApSAcK
Plantago media	Plant	KNApSAcK
Plantago nivalis	Plant	KNApSAcK
Plantago ovata	Plant	KNApSAcK
Plantago patagonica	Plant	KNApSAcK
Plantago spp.	Plant	KNApSAcK
Plantago uniflora	Plant	KNApSAcK
Rehmannia glutinosa	Plant	KNApSAcK
Scrophularia cryptophila	LOTUS Database	35616633
Scrophularia dentata	Plant	KNApSAcK
Scrophularia lepidota	Plant	KNApSAcK
Scrophularia scorodonia	Plant	KNApSAcK
Scrophularia trifoliata	Plant	KNApSAcK
Scrophularia umbrosa	LOTUS Database	35616633
Scutellaria albida	LOTUS Database	35616633
Scutellaria albida subsp.albida	Plant	KNApSAcK
Scutellaria hirta	LOTUS Database	35616633
Triaenophora rupestris	Plant	KNApSAcK
Tribolium castaneum	Plant	KNApSAcK
Verbascum cheiranthifolium	LOTUS Database	35616633
Verbascum lychnites	Plant	KNApSAcK
Verbascum lychnitis	LOTUS Database	35616633
Verbascum phlomoides	LOTUS Database	35616633
Verbascum sinuatum	LOTUS Database	35616633
Verbascum thapsus	Plant	KNApSAcK
Vernoica cymbalaria	-	KNApSAcK
Veronica alpina	LOTUS Database	35616633
Veronica anagallis	LOTUS Database	35616633
Veronica austriaca	LOTUS Database	35616633
Veronica austriaca L.	Plant	KNApSAcK
Veronica bellidioides	Plant	KNApSAcK
Veronica besseya	LOTUS Database	35616633
Veronica cuneifolia	Plant	KNApSAcK
Veronica cymbalaria	Plant	KNApSAcK
Veronica didyma	Plant	KNApSAcK
Veronica francispetae	Plant	KNApSAcK
Veronica fuhsii	LOTUS Database	35616633
Veronica ligustrifolia A.Cunn	Plant	KNApSAcK
Veronica liwanensis	LOTUS Database	35616633
Veronica longifolia	Plant	KNApSAcK
Veronica officinalis	LOTUS Database	35616633
Veronica pectinata	Plant	KNApSAcK
Veronica perfoliata	Plant	KNApSAcK
Veronica persica	Plant	KNApSAcK
Veronica pulvinaris	LOTUS Database	35616633
Veronica salicifolia G. Forst.	Plant	KNApSAcK
Veronica siaretensis	Plant	KNApSAcK
Veronica spp.	Plant	KNApSAcK
Veronica thomsonii	LOTUS Database	35616633
Veronica turrilliana	Plant	KNApSAcK
Veronica x andersonii Lindl. et Pax	Plant	KNApSAcK
Veronicastrum sibiricum	Plant	KNApSAcK
Veronicastrum virginicum (L.) Farw.	Plant	KNApSAcK
Wulfenia baldaccii Degen	Plant	KNApSAcK
Wulfenia blechicii Lakusic subsp.	Plant	KNApSAcK
Wulfenia orientalis BOISS.	Plant	KNApSAcK
Zaluzianskya capensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Dialkyl ether
Oxirane
Ether
Polyol
Organoheterocyclic compound
Oxacycle
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	-2.2	ALOGPS
logP	-3.4	ChemAxon
logS	-0.19	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.19 m³·mol⁻¹	ChemAxon
Polarizability	34.37 Å³	ChemAxon
Number of Rings	4	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

162928409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Catalpol (NP0051764)

MOL for NP0051764 (Catalpol)

3D MOL for NP0051764 (Catalpol)

3D SDF for NP0051764 (Catalpol)

3D-SDF for NP0051764 (Catalpol)

PDB for NP0051764 (Catalpol)

3D PDB for NP0051764 (Catalpol)

SMILES for NP0051764 (Catalpol)

INCHI for NP0051764 (Catalpol)

Structure for NP0051764 (Catalpol)

3D Structure for NP0051764 (Catalpol)