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Herb: 11Ingredient: 1Target: 9Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14380
- Core Entity Id
- 19151
- Source Entity Count
- 1
- Preferred Name
- Chrysophanol glucoside
- Name En
- Pubchem Id
- 6324923
- Smiles Canonical
- Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O
- Molecular Formula
- C21H20O9
- Molecular Weight
- 416.3820
- Inchikey
- QKPDYSSHOSPOKH-JNHRPPPUSA-N
- Inchi
- InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O
- Cas Id
- Ob Score
- 20.0627
- Mol Logp
- -0.3453
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3860
- Polar Surface Area
- 153.7500
- Molecular Volume
- 307.6700
- Alogp
- 0.8800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysophanol Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chrysophanol glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysophanol glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chrysophanol glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysophanol glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
芦荟(库拉索芦荟)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kulaso Aloe Dried Juice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4839-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4839-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-3-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191585
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191585
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL112709
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL112709
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanein
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanein
Role
alias
Source
itcmdb_public
Preferred
No
Name
ChrysophaneinChrysophanol-1-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
ChrysophaneinChrysophanol-1-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanol 1-o-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanol 1-o-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysophanol-1-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysophanol-1-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301317562
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301317562
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
芦荟(库拉索芦荟)LU HUIKulaso Aloe Dried Juice4839-60-58-hydroxy-3-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyanthracene-9,10-dione8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dioneCHEBI:191585CHEMBL112709ChrysophaneinChrysophaneinChrysophanol-1-beta-D-glucopyranosideChrysophanol 1-o-glucosideChrysophanol-1-O-beta-D-glucosideDTXSID301317562
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020489HBIN020476
Npass
NPC146837
Tcmid
3077430777
Tcmsp
MOL002244
Sym Map
SMIT01161SMIT19136
Pub Chem
6324923
Tcmbank
TCMBANKIN020834TCMBANKIN059936
Etcm Ingredient
Chrysophanol glucoside
Itcmdb Generated
ITX-INGREDIENT-6B4E733E0E67ITX-INGREDIENT-F187EC520CB0
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05656
Jx
1.71292
Jy
1.80503
Bic
0.75716
Cic
0.85032
Phi
5.28497
Sic
0.8267
Log D
0.452
Sc 0
30
Sc 1
33
Sc 2
50
Type
Other ingredients
Alog P
0.88
Chi 0
21.7398
Chi 1
14.2393
Chi 2
13.4227
In Ch I
InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
Mol Wt
416.3820000000002
Pmi X
271.021
Energy
28.5
Sc 3 C
14
Sc 3 P
72
Smiles
c1(C([H])([H])[H])c([H])c(C(=O)c(c([H])c([H])c([H])c2O[H])c2C3=O)c3c(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)c1[H]
Zagreb
166
Chi 3 C
2.48101
Chi 3 P
12.2129
Chi V 0
15.8497
Chi V 1
9.2742
Chi V 2
7.35869
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
4.08333
Mol Log P
-0.3452800000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
102.011
Chi 3 Ch
0
Dipole X
7.10413
Dipole Y
5.4424
Dipole Z
-0.03476
Iac Mean
1.49972
In Ch Ikey
QKPDYSSHOSPOKH-JNHRPPPUSA-N
Is Chiral
0
Ob Score
20.0627286820.063
Suppress
0
Tcm Name
芦荟(库拉索芦荟)
Chi V 3 C
1.07152
Chi V 3 P
5.32392
Es Sum D O
26.096
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
4
Hbd Count
5
Iac Total
74.9862
Jurs Rasa
0.54274
Jurs Rncg
0.11418
Jurs Rncs
3.96385
Jurs Rpcg
0.13259
Jurs Rpcs
1.08885
Jurs Rpsa
0.45725
Jurs Sasa
564.719
Jurs Tasa
306.497
Jurs Tpsa
258.222
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
111.17
Shadow Xz
52.0015
Shadow Yz
36.1356
Shadow Nu
3.47566
Tcm Name2
LU HUI
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/1392.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
8.94929
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
49.618
Es Sum Ss O
11.004
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7599
Kappa 2 Am
7.63728
Kappa 3 Am
3.29819
Num Hdonors
5
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
7.171
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.001
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.116
Es Sum S Ch3
1.676
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-313.532
Jurs Dpsa 3
114.328
Jurs Fnsa 1
0.77759
Jurs Fnsa 2
-2.68015
Jurs Fnsa 3
-0.17882
Jurs Fpsa 1
0.2224
Jurs Fpsa 2
0.33426
Jurs Fpsa 3
0.02363
Jurs Pnsa 1
439.125
Jurs Pnsa 2
-1513.53
Jurs Pnsa 3
-100.981
Jurs Ppsa 1
125.594
Jurs Ppsa 3
13.347
Jurs Wnsa 1
247.982
Jurs Wnsa 2
-854.717
Jurs Wnsa 3
-57.0261
Jurs Wpsa 1
70.9251
Jurs Wpsa 3
7.5373
Num Pi Bonds
0
Tcm Name En
Kulaso Aloe Dried Juice
Admet Psa 2 D
156.539
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.644
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.642
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
0.88
Admet Ext Ppb
-20.4991
Drug Likeness
0.386
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
4.15352
Shadow Xyfrac
0.64883
Shadow Xzfrac
0.7037
Shadow Yzfrac
0.73302
Strain Energy
32.69
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
416.111
Molecular Sasa
575.357
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0263
Shadow Ylength
10.6911
Shadow Zlength
4.61098
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O
Molecular Savol
509.784
Molecule Weight
416.41
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.93728
Admet Solubility
-2.972
Canonical Smiles
CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O
Herb Alias Names
Chrysophanein4839-60-5Chrysophanol 1-o-glucoside8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione8-hydroxy-3-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyanthracene-9,10-dioneChrysophaneinChrysophanol-1-beta-D-glucopyranosideCHEMBL112709CHEBI:191585DTXSID301317562Chrysophanol-1-O-beta-D-glucoside
Minimized Energy
-4.19
Molecular Weight
416.110
Molecular Volume
307.67
Molecular Weight
416.378
Molecule Formula
C21H20O9
Num Macro Chains
0
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
259.899
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.642
Admet Ext Hepatotoxic
1.11711
Admet Unknown Alog P98
0
Molecular Surface Area
383.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
153.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.451
Admet Ext Ppb Applicability#Md
13.0123
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1764
Admet Ext Ppb Applicability#Mdpvalue
0.005379
Molecular Fractional Polar Surface Area
0.4
Admet Ext Hepatotoxic Applicability#Md
11.4663
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001268
Quantitative Estimate Of Drug Likeness（Qed）
0.386