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
Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50359
- Core Entity Id
- 93370
- Source Entity Count
- 1
- Preferred Name
- aloe-emodin-8-O-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 162835877
- Smiles Canonical
- O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2C(=O)[C@H]2C=C(CO)C=C(O)[C@@H]12
- Molecular Formula
- C21H20O10
- Molecular Weight
- 434.3930
- Inchikey
- STOOYXQBDXLKQY-OSFNWEDSSA-N
- Inchi
- InChI=1S/C21H22O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,10,13-14,17,19-24,26,28-29H,6-7H2/t10-,13+,14-,17+,19-,20+,21+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.4180
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 173.9800
- Molecular Volume
- 318.9800
- Alogp
- -1.4180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
aloe-emodin-8-O-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
aloe-emodin-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
TCMBANKIN034446
Etcm Ingredient
aloe-emodin-8-o-beta-d-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-0CD2ED695521ITX-INGREDIENT-EC86138D4D6C
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.32484
Jx
1.63901
Jy
1.7306
Bic
0.80724
Cic
0.62934
Phi
5.89921
Sic
0.87296
Log D
-1.418
Sc 0
31
Sc 1
34
Sc 2
51
Alog P
-1.418
Chi 0
22.4469
Chi 1
14.7773
Chi 2
13.5917
Pmi X
228.904
Energy
29.47
Sc 3 C
14
Sc 3 P
74
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])O[H])=C3[H])[C@@]3([H])C4=O)c4c([H])c1[H]
Zagreb
170
37 Flag
37
Chi 3 C
2.39646
Chi 3 P
12.6366
Chi V 0
16.1587
Chi V 1
9.688
Chi V 2
7.69469
C Count
21
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.2951
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
105.682
Chi 3 Ch
0
Dipole X
-2.22706
Dipole Y
1.52676
Dipole Z
1.45427
Iac Mean
1.5097
Is Chiral
0
Tcm Name
大黄
Chi V 3 C
1.09337
Chi V 3 P
5.80212
Es Sum D O
26.272
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
4
Hbd Count
6
Iac Total
80.0143
Jurs Rasa
0.45742
Jurs Rncg
0.10327
Jurs Rncs
5.17846
Jurs Rpcg
0.12542
Jurs Rpcs
0.90881
Jurs Rpsa
0.54257
Jurs Sasa
594.013
Jurs Tasa
271.717
Jurs Tpsa
322.296
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
105.605
Shadow Xz
70.5069
Shadow Yz
38.5159
Shadow Nu
3.15182
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/3.泻下药(13-13)/1.攻下药(4-4)/大黄/structure/aloe-emodin-8-O-beta-d-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
3.06687
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
59.098
Es Sum Ss O
10.926
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.9333
Kappa 2 Am
8.3378
Kappa 3 Am
3.56495
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
4.246
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.203
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.677
Es Sum Dss C
-1.091
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-268.918
Jurs Dpsa 3
137.543
Jurs Fnsa 1
0.72635
Jurs Fnsa 2
-2.76802
Jurs Fnsa 3
-0.20674
Jurs Fpsa 1
0.27364
Jurs Fpsa 2
0.41911
Jurs Fpsa 3
0.02481
Jurs Pnsa 1
431.465
Jurs Pnsa 2
-1644.24
Jurs Pnsa 3
-122.805
Jurs Ppsa 1
162.547
Jurs Ppsa 3
14.7384
Jurs Wnsa 1
256.296
Jurs Wnsa 2
-976.697
Jurs Wnsa 3
-72.9477
Jurs Wpsa 1
96.555
Jurs Wpsa 3
8.75478
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
177.354
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.057
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.872
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
-1.418
Admet Ext Ppb
-18.6989
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
0
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
31
Rad Of Gyration
3.61533
Shadow Xyfrac
0.60484
Shadow Xzfrac
0.68472
Shadow Yzfrac
0.69528
Strain Energy
24.43
Es Count Ss Ch2
2
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
434.121
Molecular Sasa
589.42
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.0151
Shadow Ylength
9.69174
Shadow Zlength
5.71578
Level1 Name En
purgative medicinal
Level2 Name En
offensive purgative medicinal
Admet Bbb Level
4
Molecular Savol
520.408
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.95091
Admet Solubility
-1.339
Minimized Energy
5.04
Molecular Weight
432.110
Molecular Volume
318.98
Molecular Weight
434.393
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H22O10
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
295.4
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.047
Admet Ext Hepatotoxic
-6.76084
Admet Unknown Alog P98
0
Molecular Surface Area
394.07
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
173.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.501
Admet Ext Ppb Applicability#Md
15.2588
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.9629
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.441
Admet Ext Hepatotoxic Applicability#Md
13.7404
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.170