Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51632
- Core Entity Id
- 94643
- Source Entity Count
- 1
- Preferred Name
- Chrysophanol-8-O-Beta-D-Glucopyranoside
- Name En
- Chrysophanol-8-O-β-D-glucopyranoside
- Pubchem Id
- 163095247
- Smiles Canonical
- CC1=C[C@@H]2C(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)[C@@H]2C(O)=C1
- Molecular Formula
- C21H20O9
- Molecular Weight
- 418.3940
- Inchikey
- JPTUPZOMBWSXAF-OSFNWEDSSA-N
- Inchi
- InChI=1S/C21H22O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,10,13-14,17,19-23,25,27-28H,7H2,1H3/t10-,13+,14-,17+,19-,20+,21+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.3270
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 153.7500
- Molecular Volume
- 315.5500
- Alogp
- -0.3270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysophanol-8-O-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chrysophanol-8-O-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chrysophanol-8-O-beta-d-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Radix et Rhizoma Rhei
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.攻下药(4-4)
Role
level2_name
Source
TCMBank
Preferred
No
Name
offensive purgative medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大黄Radix et Rhizoma Rhei3.泻下药(13-13)purgative medicinal1.攻下药(4-4)offensive purgative medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN040361
Etcm Ingredient
Chrysophanol-8-O--beta-D-glucopyranosidechrysophanol-8-O-beta-d-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-6226FDE3F2FAITX-INGREDIENT-A8E1D14AF1C3ITX-INGREDIENT-DEA156CC2AD7
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.18989
Jx
1.6454
Jy
1.73428
Bic
0.78728
Cic
0.71699
Phi
5.45188
Sic
0.85388
Log D
-0.327
Sc 0
30
Sc 1
33
Sc 2
50
Type
Other ingredients
Alog P
-0.327
Chi 0
21.7398
Chi 1
14.2393
Chi 2
13.4226
Pmi X
270.08
Energy
49.94
Sc 3 C
14
Sc 3 P
72
Smiles
c1([H])c(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c(C(=O)[C@]([H])(C(O[H])=C([H])C(C([H])([H])[H])=C3[H])[C@@]3([H])C4=O)c4c([H])c1[H]
Zagreb
166
37 Flag
37
Chi 3 C
2.48101
Chi 3 P
12.1974
Chi V 0
16.0044
Chi V 1
9.51822
Chi V 2
7.70567
C Count
21
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
4.08333
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
103.908
Chi 3 Ch
0
Dipole X
-6.43935
Dipole Y
3.81518
Dipole Z
0.0996
Iac Mean
1.49129
Is Chiral
0
Suppress
0
Tcm Name
大黄
Chi V 3 C
1.14218
Chi V 3 P
5.71064
Es Sum D O
26.211
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
4
Hbd Count
5
Iac Total
77.5474
Jurs Rasa
0.53083
Jurs Rncg
0.11267
Jurs Rncs
5.64998
Jurs Rpcg
0.13126
Jurs Rpcs
1.36329
Jurs Rpsa
0.46916
Jurs Sasa
588.302
Jurs Tasa
312.293
Jurs Tpsa
276.008
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
108.941
Shadow Xz
58.6603
Shadow Yz
40.6792
Shadow Nu
3.07269
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/3.泻下药(13-13)/1.攻下药(4-4)/大黄/structure/chrysophanol-8-O-beta-d-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
7.48536
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
49.721
Es Sum Ss O
10.958
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.0097
Kappa 2 Am
7.78483
Kappa 3 Am
3.3762
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
4.374
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.025
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.066
Es Sum Dss C
-0.418
Es Sum S Ch3
1.72
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-327.937
Jurs Dpsa 3
121.151
Jurs Fnsa 1
0.77871
Jurs Fnsa 2
-2.71989
Jurs Fnsa 3
-0.18338
Jurs Fpsa 1
0.22128
Jurs Fpsa 2
0.32384
Jurs Fpsa 3
0.02255
Jurs Pnsa 1
458.119
Jurs Pnsa 2
-1600.11
Jurs Pnsa 3
-107.882
Jurs Ppsa 1
130.183
Jurs Ppsa 3
13.2688
Jurs Wnsa 1
269.512
Jurs Wnsa 2
-941.35
Jurs Wnsa 3
-63.4671
Jurs Wpsa 1
76.5867
Jurs Wpsa 3
7.80607
Num Pi Bonds
0
Tcm Name En
Radix et Rhizoma Rhei
Level1 Name
3.泻下药(13-13)
Level2 Name
1.攻下药(4-4)
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
-0.636
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.476
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
-0.327
Admet Ext Ppb
-17.4018
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.53443
Shadow Xyfrac
0.62075
Shadow Xzfrac
0.61254
Shadow Yzfrac
0.71222
Strain Energy
37.19
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
418.126
Molecular Sasa
574.501
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1539
Shadow Ylength
10.2308
Shadow Zlength
5.5827
Level1 Name En
purgative medicinal
Level2 Name En
offensive purgative medicinal
Admet Bbb Level
4
Molecular Savol
506.676
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.55282
Admet Solubility
-1.891
Minimized Energy
12.75
Molecular Weight
416.110558.140
Molecular Volume
315.55
Molecular Weight
418.394
Num Macro Chains
0
Molecular Formula
C21H20O9C27H26O13
Molecular Formula
C21H22O9
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
-2.596
Admet Ext Hepatotoxic
-6.38974
Admet Unknown Alog P98
0
Molecular Surface Area
384.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
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
0.452
Admet Ext Ppb Applicability#Md
15.9228
Fda Maximum Daily Dose (Fdamdd)
0.0170.108
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.6774
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.4
Admet Ext Hepatotoxic Applicability#Md
12.5267
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.1760.386