NP-MRD: Showing NP-Card for Celosin J (NP0140642)

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Record Information

Version

1.0

Created at

2022-06-29 21:44:32 UTC

Updated at

2022-06-29 21:44:32 UTC

NP-MRD ID

NP0140642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Celosin J

Description

Celosin J belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. It was first documented in 2017 (PMID: 27721071). Based on a literature review very few articles have been published on Celosin J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223442D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223442D          

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M  END
> <DATABASE_ID>
NP0140642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)([C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(O)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H90O28/c1-21-30(62)34(66)43(84-49-39(71)41(82-47-37(69)32(64)27(61)20-78-47)40(22(2)80-49)81-46-36(68)31(63)26(60)19-77-46)50(79-21)86-52(76)58-15-13-53(3,4)17-24(58)23-9-10-28-54(5)18-25(59)44(85-48-38(70)33(65)35(67)42(83-48)45(72)73)57(8,51(74)75)29(54)11-12-56(28,7)55(23,6)14-16-58/h9,21-22,24-44,46-50,59-71H,10-20H2,1-8H3,(H,72,73)(H,74,75)/t21-,22-,24-,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,46+,47+,48-,49-,50-,54+,55+,56+,57-,58-/m0/s1

> <INCHI_KEY>
XBTOCVCSOCBSJV-ZKHXJIHHSA-N

> <FORMULA>
C58H90O28

> <MOLECULAR_WEIGHT>
1235.33

> <EXACT_MASS>
1234.561862258

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
127.09515161152066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-({[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.9650238953333335

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224303353646313

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2539989463600416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731980811334709

> <JCHEM_POLAR_SURFACE_AREA>
446.9600000000001

> <JCHEM_REFRACTIVITY>
283.6426

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-({[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -8.208 -11.852   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.978 -10.518   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.518 -10.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.288  -9.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.518  -7.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.978  -7.851   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.208  -9.185   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.007  -5.277   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.594  -7.539   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.422  -2.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.962  -2.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.732  -1.183   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.962   0.151   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.422   0.151   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.652  -1.183   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.652   1.485   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.422   2.818   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.112   1.485   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.732   1.485   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.272  -1.183   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.732  -3.850   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.112  -1.183   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.492  -0.977   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.744  -1.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.979  -6.715   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -11.288  -6.517   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -12.828  -6.517   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.598  -5.184   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -15.138  -5.184   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -15.908  -6.517   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -15.138  -7.851   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -13.598  -7.851   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -15.908  -9.185   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -17.448  -6.517   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -18.218  -5.184   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -19.758  -5.184   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -20.528  -3.850   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -19.758  -2.516   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -18.218  -2.516   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -17.448  -3.850   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -20.528  -1.183   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -22.068  -3.850   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -20.528  -6.517   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -15.908  -3.850   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -15.138  -2.516   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -15.908  -1.183   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -15.138   0.151   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -13.598   0.151   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -12.828  -1.183   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -13.598  -2.516   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -12.828   1.485   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -15.908   1.485   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -17.448  -1.183   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -12.828  -3.850   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -12.828  -9.185   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -11.288 -11.852   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   86                                                  
CONECT    4    3    5   85                                                  
CONECT    5    4    6   56                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   48   52                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19   55                                             
CONECT   15   14   16   48                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20   47                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   46                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   44                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36                                                            
CONECT   43   35                                                            
CONECT   44   34                                                            
CONECT   45   25                                                            
CONECT   46   23                                                            
CONECT   47   19                                                            
CONECT   48   15   11   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53   54                                             
CONECT   51   50   52                                                       
CONECT   52   51   11                                                       
CONECT   53   50                                                            
CONECT   54   50                                                            
CONECT   55   14                                                            
CONECT   56    5   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   84                                                  
CONECT   59   58   60   74                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   73                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69   65                                                       
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   66                                                            
CONECT   74   59   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   83                                                  
CONECT   77   76   78   82                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79   75                                                       
CONECT   81   78                                                            
CONECT   82   77                                                            
CONECT   83   76                                                            
CONECT   84   58                                                            
CONECT   85    4                                                            
CONECT   86    3                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Value	Source
3-O-beta-D-Glucuronopyranosyl-medicagenic acid 28-O-alpha-L-arabinopyranosyl-(1-3)-(beta-D-xylcopyranosyl-(1-4))-alpha-L-rhamnopyranosyl-(1-2)-beta -D-fucopyranosyl ester	MeSH

Chemical Formula

C₅₈H₉₀O₂₈

Average Mass

1235.3300 Da

Monoisotopic Mass

1234.56186 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)([C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(O)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C58H90O28/c1-21-30(62)34(66)43(84-49-39(71)41(82-47-37(69)32(64)27(61)20-78-47)40(22(2)80-49)81-46-36(68)31(63)26(60)19-77-46)50(79-21)86-52(76)58-15-13-53(3,4)17-24(58)23-9-10-28-54(5)18-25(59)44(85-48-38(70)33(65)35(67)42(83-48)45(72)73)57(8,51(74)75)29(54)11-12-56(28,7)55(23,6)14-16-58/h9,21-22,24-44,46-50,59-71H,10-20H2,1-8H3,(H,72,73)(H,74,75)/t21-,22-,24-,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,46+,47+,48-,49-,50-,54+,55+,56+,57-,58-/m0/s1

InChI Key

XBTOCVCSOCBSJV-ZKHXJIHHSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
12-alpha-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
12-hydroxysteroid
Steroid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

82827041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145874209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang Y, Liu FJ, Wang YM, Li HJ: Dereplication-guided isolation of novel hepatoprotective triterpenoid saponins from Celosiae Semen by high-performance liquid chromatography coupled with electrospray ionization tandem quadrupole-time-of-flight mass spectrometry. J Pharm Biomed Anal. 2017 Jan 5;132:148-155. doi: 10.1016/j.jpba.2016.10.001. Epub 2016 Oct 3. [PubMed:27721071 ]

Showing NP-Card for Celosin J (NP0140642)

MOL for NP0140642 (Celosin J)

3D MOL for NP0140642 (Celosin J)

3D SDF for NP0140642 (Celosin J)

3D-SDF for NP0140642 (Celosin J)

PDB for NP0140642 (Celosin J)

3D PDB for NP0140642 (Celosin J)

SMILES for NP0140642 (Celosin J)

INCHI for NP0140642 (Celosin J)

Structure for NP0140642 (Celosin J)

3D Structure for NP0140642 (Celosin J)