Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 4Target: 15Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2913
- Core Entity Id
- 6426
- Source Entity Count
- 1
- Preferred Name
- Indirubin
- Name En
- Pubchem Id
- 10177
- Smiles Canonical
- C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=O
- Molecular Formula
- C16H10N2O2
- Molecular Weight
- 262.2680
- Inchikey
- CRDNMYFJWFXOCH-YPKPFQOOSA-N
- Inchi
- InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-
- Isomeric Smiles
- C1=CC=C2C(=C1)/C(=C/3\C(=O)C4=CC=CC=C4N3)/C(=O)N2
- Cas Id
- 479-41-4
- Ob Score
- 48.4039
- Mol Logp
- 2.6582
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7070
- Polar Surface Area
- 58.2000
- Molecular Volume
- 184.5300
- Alogp
- 1.8760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2Z)-2-(2-Oxoindolin-3-Ylidene)Indolin-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2Z)-2-(2-oxoindolin-3-ylidene)indolin-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2z)-2-(2-oxoindolin-3-ylidene)indolin-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2z)-2-(2-oxoindolin-3-ylidene)indolin-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indirubin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indirubin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indirubin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
indirubin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
indirubin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigo Naturalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-2-(2-ketoindolin-3-ylidene)pseudoindoxyl
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-(2-oxo-1H-indol-3-ylidene)-1H-indol-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-(2-oxo-3-indolinylidene)-3-indolinone
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-(2-oxoindolin-3-ylidene)indolin-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-(2-ketoindolin-3-ylidene)pseudoindoxyl
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-(2-oxo-1H-indol-3-ylidene)-1H-indol-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-(2-oxo-3-indolinylidene)-3-indolinone
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-(2-oxoindolin-3-ylidene)indolin-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-[2,3'-biindolinylidene]-2',3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-[2,3'-biindolinylidene]-2',3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-[2,3'-biindolinylidene]-2',3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-[2,3'-biindolinylidene]-2',3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(delta(sup 2,3')-BIINDOLINE)-2',3-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
(delta2,3'-Biindoline)-2',3-dione (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-ketoindolin-3-ylidene)pseudoindoxyl
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-oxo-1H-indol-3-ylidene)-1H-indol-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-oxo-3-indolinylidene)-3-indolinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-oxoindolin-3-ylidene)indolin-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
397242-72-7
Role
alias
Source
HERB_v2
Preferred
No
Name
397242-72-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-41-4
Role
alias
Source
TCMBank
Preferred
No
Name
479-41-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-41-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5-24-08-00507 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
906748-38-7
Role
alias
Source
HERB_v2
Preferred
No
Name
906748-38-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0088279
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001110
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000395
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000875
Role
alias
Source
TCMBank
Preferred
No
Name
BiomolKI2_000073
Role
alias
Source
TCMBank
Preferred
No
Name
BiomolKI_000069
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 73200
Role
alias
Source
TCMBank
Preferred
No
Name
Couroupitine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Couroupitine B
Role
alias
Source
HERB_v2
Preferred
No
Name
Couroupitine B
Role
alias
Source
TCMBank
Preferred
No
Name
EM-A05-INDIRUBIN
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_002150
Role
alias
Source
TCMBank
Preferred
No
Name
Indigo Red
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indigo Red
Role
alias
Source
TCMBank
Preferred
No
Name
Indigo Red
Role
alias
Source
HERB_v2
Preferred
No
Name
Indigopurpurin
Role
alias
Source
TCMBank
Preferred
No
Name
Indigopurpurin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indigopurpurin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoindirubin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoindirubin
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio2_000450
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003018
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005586
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000839
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000840
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000450
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000450
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000759416
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163356-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163356-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163356-03
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-105327
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000466311
Role
alias
Source
TCMBank
Preferred
No
Name
[.DELTA.2,3'-Biindoline]-2',3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
indirubin
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
板蓝根;蓼蓝叶;木蓝;马蓝根;木榄;大青叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN LAN GEN;LIAO LAN YE;MU LAN;MA LAN GEN;DA QING YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigowoad Root;Indigoplant Leaf;Common Bruguiera;Common Baphicacanthus Root;True Indigo;Indigo-coloured Woad Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
板蓝根;大青叶
Role
TCM_name
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z)-2-(2-Oxoindolin-3-Ylidene)Indolin-3-One青黛Isatis indigoticaIndigo Naturalis(2E)-2-(2-ketoindolin-3-ylidene)pseudoindoxyl(2E)-2-(2-oxo-1H-indol-3-ylidene)-1H-indol-3-one(2E)-2-(2-oxo-3-indolinylidene)-3-indolinone(2E)-2-(2-oxoindolin-3-ylidene)indolin-3-one(2Z)-2-(2-ketoindolin-3-ylidene)pseudoindoxyl(2Z)-2-(2-oxo-1H-indol-3-ylidene)-1H-indol-3-one(2Z)-2-(2-oxo-3-indolinylidene)-3-indolinone(E)-[2,3'-biindolinylidene]-2',3-dione(Z)-[2,3'-biindolinylidene]-2',3-dione(delta(sup 2,3')-BIINDOLINE)-2',3-DIONE(delta2,3'-Biindoline)-2',3-dione (8CI)2-(2-ketoindolin-3-ylidene)pseudoindoxyl2-(2-oxo-1H-indol-3-ylidene)-1H-indol-3-one2-(2-oxo-3-indolinylidene)-3-indolinone2-(2-oxoindolin-3-ylidene)indolin-3-one2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro- (9CI)397242-72-7479-41-45-24-08-00507 (Beilstein Handbook Reference)906748-38-7BRN 0088279BSPBio_001110Bio2_000395Bio2_000875BiomolKI2_000073BiomolKI_000069C.I. 73200Couroupitine BEM-A05-INDIRUBINIDI1_002150Indigo RedIndigopurpurinIsoindirubinKBio2_000450KBio2_003018KBio2_005586KBio3_000839KBio3_000840KBioGR_000450KBioSS_000450MLS000759416NCGC00163356-01NCGC00163356-02NCGC00163356-03NSC-105327SMR000466311[.DELTA.2,3'-Biindoline]-2',3-dione2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal板蓝根;蓼蓝叶;木蓝;马蓝根;木榄;大青叶BAN LAN GEN;LIAO LAN YE;MU LAN;MA LAN GEN;DA QING YEIndigowoad Root;Indigoplant Leaf;Common Bruguiera;Common Baphicacanthus Root;True Indigo;Indigo-coloured Woad Leaf板蓝根;大青叶
Cross References
Trusted external identifiers retained for this final record.
Cas
479-41-4
Hit
C0142
Herb
HBIN006859HBIN030108
Npass
NPC300596
Tcmid
11022
Tcmsp
MOL001782MOL002309
Sym Map
SMIT00149SMIT04144
Tcm Id
119891199014036147461474714748147491544215443159671732817329173301913921199247602476124762247633586
Pub Chem
1017753184335359405
Tcmbank
TCMBANKIN009118TCMBANKIN058367TCMBANKIN050893TCMBANKIN054690
Etcm Ingredient
(2Z)-2-(2-oxoindolin-3-ylidene)indolin-3-oneindirubin
Itcmdb Generated
ITX-INGREDIENT-13ED43A36FC1ITX-INGREDIENT-C48108392B05ITX-INGREDIENT-F2ED155582D3ITX-INGREDIENT-F40DEB5C764BITX-INGREDIENT-790DE63E2F3DITX-INGREDIENT-0BD2674B154E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
1.89614
Jy
1.95401
Bic
0.62438
Cic
1.19999
Phi
2.09091
Sic
0.72234
Log D
1.876
Sc 0
20
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
1.876
Chi 0
13.6899
Chi 1
9.75401
Chi 2
8.96579
In Ch I
InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H
Mol Wt
262.268
Pmi X
100.667
Cas Id
479-41-4
Energy
71.44
Sc 3 C
8
Sc 3 P
50
Smiles
C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=Oc1([H])c([H])c([H])c([H])c2c1\C(=C(/N([H])c(c([H])c([H])c([H])c3[H])c34)\C4=O)\C(=O)N2[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.28084
Chi 3 P
8.18172
Chi V 0
10.4353
Chi V 1
6.31294
Chi V 2
4.74941
C Count
16
Kappa 1
13.6484
Kappa 2
5.32525
Kappa 3
2.2032
Mol Log P
2.65823.190600000000001
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.214
Chi 3 Ch
0
Dipole X
-0.44159
Dipole Y
1.15829
Dipole Z
0.00346
Iac Mean
1.53291
In Ch Ikey
CRDNMYFJWFXOCH-YPKPFQOOSA-NJNLNPCNGMHKCKO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.4038604348.40448.5948.5903469448.590347;48.40386
Suppress
0
Tcm Name
青黛
Admet Bbb
-0.527
Chi V 3 C
0.51573
Chi V 3 P
3.58008
Es Sum D O
24.592
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
2
Iac Total
45.9874
Jurs Rasa
0.71429
Jurs Rncg
0.18874
Jurs Rncs
5.46035
Jurs Rpcg
0.34266
Jurs Rpcs
3.22776
Jurs Rpsa
0.2857
Jurs Sasa
415.9
Jurs Tasa
297.077
Jurs Tpsa
118.823
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
73.2396
Shadow Xz
36.4184
Shadow Yz
23.1596
Shadow Nu
3.79017
Tcm Name2
Isatis indigotica
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Isatis indigotica/structure/indirubin.mol2
Reference
4, 658, 660, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
1.23961
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9895
Kappa 2 Am
3.8053
Kappa 3 Am
1.45387
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
14.637
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.857
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.396
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.849
Es Sum Sss N
0
Jurs Dpsa 1
-308.663
Jurs Dpsa 3
47.779
Jurs Fnsa 1
0.87107
Jurs Fnsa 2
-1.32623
Jurs Fnsa 3
-0.10137
Jurs Fpsa 1
0.12892
Jurs Fpsa 2
0.09392
Jurs Fpsa 3
0.01351
Jurs Pnsa 1
362.281
Jurs Pnsa 2
-551.578
Jurs Pnsa 3
-42.1584
Jurs Ppsa 1
53.6188
Jurs Ppsa 3
5.6206
Jurs Wnsa 1
150.673
Jurs Wnsa 2
-229.402
Jurs Wnsa 3
-17.5337
Jurs Wpsa 1
22.3001
Jurs Wpsa 3
2.33761
Num Pi Bonds
0
Tcm Name En
Indigo Naturalis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
60.222
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
0
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
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.876
Admet Ext Ppb
-0.594525
Drug Likeness
0.7070.718
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
3.19934
Shadow Xyfrac
0.66404
Shadow Xzfrac
0.82905
Shadow Yzfrac
0.79586
Strain Energy
34.74
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
262.074
Molecular Sasa
430.633
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9032
Shadow Ylength
8.54776
Shadow Zlength
3.40438
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)/C(=C/3\C(=O)C4=CC=CC=C4N3)/C(=O)N2C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=O
Molecular Savol
385.537
Molecule Weight
262.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.17365
Admet Solubility
-3.639
Canonical Smiles
C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=OC1=CC=C2C(=C1)C(=C3C(=O)C4=CC=CC=C4N3)C(=O)N2
Minimized Energy
36.7
Molecular Weight
262.070
Molecular Volume
184.53
Molecular Weight
262.26262.263
Molecule Formula
C16H10N2O2
Num Macro Chains
0
Molecular Formula
C16H10N2O2
Molecular Formula
C16H10N2O2
Molecular Formula
C16H10N2O2
Num Rotatable Bonds
01
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
0
Molecular Polar Sasa
100.504
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.353
Admet Ext Hepatotoxic
0.287871
Admet Unknown Alog P98
0
Molecular Surface Area
233.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.233
Admet Ext Ppb Applicability#Md
12.1251
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5476
Admet Ext Ppb Applicability#Mdpvalue
0.07099
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
9.37382
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.049408
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.281705
Quantitative Estimate Of Drug Likeness（Qed）
0.707