Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Reference: 10Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31826
- Core Entity Id
- 38566
- Source Entity Count
- 1
- Preferred Name
- Rhein
- Name En
- Pubchem Id
- 10168
- Smiles Canonical
- O=C(O)C1=C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@H]2C(O)=C1
- Molecular Formula
- C15H8O6
- Molecular Weight
- 284.2230
- Inchikey
- FCDLCPWAQCPTKC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
- Isomeric Smiles
- C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O
- Cas Id
- 478-43-3
- Ob Score
- 47.0650
- Mol Logp
- 1.5714
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6250
- Polar Surface Area
- 111.9000
- Molecular Volume
- 207.1700
- Alogp
- 0.7460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
rhein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
rhein
Role
preferred
Source
TCMBank
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
1,8-DIHYDROXY-3-CARBOXYL ANTHRAQUINONE
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3-carboxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroxy-3-carboxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxyanthraquinone-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-7-methyl-9,10-dioxo-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
275611_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-DiOH-anthraquinone-2-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dihydroxy-2-anthraquinonecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dihydroxyanthraquinone-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dihydroxyanthraquinone-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-dihydroxy-7-methyl-9,10-dioxo-anthracene-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dihydroxy-9,10-diketo-anthracene-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dihydroxy-anthraquinone-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-04088 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
478-43-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-43-3
Role
alias
Source
TCMBank
Preferred
No
Name
478-43-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracene carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Dihydro-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MHQNE
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000217
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS001379
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2222155
Role
alias
Source
TCMBank
Preferred
No
Name
C10401
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5129
Role
alias
Source
TCMBank
Preferred
No
Name
Cassic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Cassic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cassic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysazin-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysazin-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Chrysazin-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-521-4
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK02000044
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001866
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069639
Role
alias
Source
TCMBank
Preferred
No
Name
Monorhein
Role
alias
Source
TCMBank
Preferred
No
Name
Monorhein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monorhein
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00023342-03
Role
alias
Source
TCMBank
Preferred
No
Name
NSC38629
Role
alias
Source
TCMBank
Preferred
No
Name
R7269_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Rheic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Rheic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rheic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhein
Role
alias
Source
TCMBank
Preferred
No
Name
Rhein (1,8-dihydroxy-3-carboxyl anthraquinone)
Role
alias
Source
TCMBank
Preferred
No
Name
Rhubarb Yellow
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhubarb Yellow
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhubarb yellow
Role
alias
Source
TCMBank
Preferred
No
Name
SBB001152
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18601968
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058210
Role
alias
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
Name
虎杖;茵陈;决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries;小决明
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Polygonum cuspidatum;Virgate wormwood herb;Cassia Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;dampness-resolving medicinal;heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10);3.利水退黄药(5-5);1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal;water-draining and anti-icteric medicinal;heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
臭草;决明子;麝香萱;番泻叶;虎杖;掌叶大黄;山扁豆子;大黄;脏辫大黄;萱草根;何首乌;尖叶番泻叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大黄Radix et Rhizoma Rhei1,8-DIHYDROXY-3-CARBOXYL ANTHRAQUINONE1,8-Dihydroxy-3-carboxyanthraquinone1,8-Dihydroxyanthraquinone-3-carboxylic acid2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-7-methyl-9,10-dioxo-2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo- (8CI)275611_ALDRICH4,5-DiOH-anthraquinone-2-COOH4,5-Dihydroxy-2-anthraquinonecarboxylic acid4,5-Dihydroxyanthraquinone-2-carboxylic acid4,5-dihydroxy-7-methyl-9,10-dioxo-anthracene-2-carboxylic acid4,5-dihydroxy-9,10-diketo-anthracene-2-carboxylic acid4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid4,5-dihydroxy-anthraquinone-2-carboxylic acid4-10-00-04088 (Beilstein Handbook Reference)478-43-39,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracene carboxylic acid9,10-Dihydro-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acidAC1MHQNEACon1_000217AIDS001379BRN 2222155C10401CCRIS 5129Cassic acidChrysazin-3-carboxylic acidEINECS 207-521-4LMPK02000044MEGxp0_001866MLS000069639MonorheinNCGC00023342-03NSC38629R7269_SIGMARheic acidRhein (1,8-dihydroxy-3-carboxyl anthraquinone)Rhubarb YellowSBB001152SCHEMBL18601968SMR0000582103.泻下药(13-13)purgative medicinal1.攻下药(4-4)offensive purgative medicinal虎杖;茵陈;决明子Artemisia capillaries;小决明Polygonum cuspidatum;Virgate wormwood herb;Cassia Seed2.清热药(64-64);4.利水渗湿药(27-27)heat-clearing medicinal;dampness-resolving medicinal;heat-clearing medicinal2.清热燥湿药(10-10);3.利水退黄药(5-5);1.清热泻火药(13-13)heat-clearing and dampness-drying medicinal;water-draining and anti-icteric medicinal;heat-clearing and fire-purging medicinal臭草;决明子;麝香萱;番泻叶;虎杖;掌叶大黄;山扁豆子;大黄;脏辫大黄;萱草根;何首乌;尖叶番泻叶CHOU CAOCommon Rue
Cross References
Trusted external identifiers retained for this final record.
Cas
478-43-3
Hit
C0369
Herb
HBIN042199
Npass
NPC288089
Tcmid
18744
Tcmsp
MOL002268
Sym Map
SMIT00146
Tcm Id
111513546135471501815019170521877918780187812064123783
Pub Chem
10168
Tcmbank
TCMBANKIN036792TCMBANKIN050559TCMBANKIN057097
Etcm Ingredient
rhein
Itcmdb Generated
ITX-INGREDIENT-0A5224D39073ITX-INGREDIENT-2614E497B360ITX-INGREDIENT-0D68C7C6C9BD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74899
Jx
2.15468
Jy
2.23745
Bic
0.75673
Cic
0.64332
Phi
2.94488
Sic
0.85353
Log D
-1.041
Sc 0
21
Sc 1
23
Sc 2
35
Type
Blood ingredients,Other ingredients,QC ingredients
Alog P
0.746
Chi 0
15.309
Chi 1
9.91359
Chi 2
9.56161
In Ch I
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
Mol Wt
284.223
Pmi X
138.395
Cas Id
478-43-3
Energy
32.5
Sc 3 C
10
Sc 3 P
50
Smiles
c1([H])c(O[H])c(C(=O)[C@]([H])(C(O[H])=C([H])C(C(O[H])=O)=C2[H])[C@@]2([H])C3=O)c3c([H])c1[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.85069
Chi 3 P
8.25702
Chi V 0
10.6078
Chi V 1
6.17592
Chi V 2
4.92801
C Count
15
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
2.592
Mol Log P
1.5714
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.194
Chi 3 Ch
0
Dipole X
-2.20809
Dipole Y
2.76863
Dipole Z
1.0886
Iac Mean
1.49186
In Ch Ikey
FCDLCPWAQCPTKC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.06547.0652099147.06521
Suppress
0
Tcm Name
大黄
Chi V 3 C
0.70014
Chi V 3 P
3.72675
Es Sum D O
35.839
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
46.2477
Jurs Rasa
0.4133
Jurs Rncg
0.17173
Jurs Rncs
7.69157
Jurs Rpcg
0.27394
Jurs Rpcs
2.77897
Jurs Rpsa
0.58669
Jurs Sasa
431.854
Jurs Tasa
178.488
Jurs Tpsa
253.366
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
73.6872
Shadow Xz
44.098
Shadow Yz
34.924
Shadow Nu
2.36164
Tcm Name2
Artemisia capillaries;小决明
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/3.泻下药(13-13)/1.攻下药(4-4)/大黄/structure/rhein.mol2
Reference
2,4,627,658,660
Chi V 3 Ch
0
Dipole Mag
3.70487
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
28.685
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5674
Kappa 2 Am
4.55816
Kappa 3 Am
1.88767
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
4.112
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.419
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.124
Es Sum Dss C
-3.099
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
-306.743
Jurs Dpsa 3
90.3582
Jurs Fnsa 1
0.85514
Jurs Fnsa 2
-1.81475
Jurs Fnsa 3
-0.19228
Jurs Fpsa 1
0.14485
Jurs Fpsa 2
0.15323
Jurs Fpsa 3
0.01695
Jurs Pnsa 1
369.298
Jurs Pnsa 2
-783.704
Jurs Pnsa 3
-83.0351
Jurs Ppsa 1
62.5553
Jurs Ppsa 3
7.32308
Jurs Wnsa 1
159.483
Jurs Wnsa 2
-338.445
Jurs Wnsa 3
-35.859
Jurs Wpsa 1
27.0147
Jurs Wpsa 3
3.1625
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
114.348
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.247
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
0.746
Admet Ext Ppb
-5.67209
Drug Likeness
0.625
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
5
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.09482
Shadow Xyfrac
0.66031
Shadow Xzfrac
0.65667
Shadow Yzfrac
0.73909
Strain Energy
23.29
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.048
Molecular Sasa
425.766
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5934
Shadow Ylength
8.86129
Shadow Zlength
5.33245
Level1 Name En
purgative medicinal
Level2 Name En
offensive purgative medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O
Molecular Savol
382.888
Molecule Weight
284.23
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.40963
Admet Solubility
-1.932
Canonical Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O
Herb Alias Names
478-43-3MonorheinRhubarb YellowCassic acidRheic acid4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid4,5-Dihydroxyanthraquinone-2-carboxylic acid1,8-Dihydroxy-3-carboxyanthraquinoneChrysazin-3-carboxylic acid
Minimized Energy
9.21
Molecular Weight
284.030
Molecular Volume
207.17
Molecular Weight
286.236
Molecule Formula
C15H10O4|C15H806|C15H8O6
Num Macro Chains
0
Molecular Formula
C15H8O6
Molecular Formula
C15H10O6
Molecular Formula
C15H8O6
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
203.674
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.701
Admet Ext Hepatotoxic
-0.549094
Admet Unknown Alog P98
0
Molecular Surface Area
254.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
111.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.478
Admet Ext Ppb Applicability#Md
11.779
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2115
Admet Ext Ppb Applicability#Mdpvalue
0.150384
Molecular Fractional Polar Surface Area
0.439
Admet Ext Hepatotoxic Applicability#Md
9.85237
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.122342
Quantitative Estimate Of Drug Likeness（Qed）
0.625