Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22676
- Core Entity Id
- 28390
- Source Entity Count
- 1
- Preferred Name
- Isoindigo
- Name En
- Pubchem Id
- 164610
- Smiles Canonical
- C1=CC=C2C(=C1)C(=C(N2)O)C3=C4C=CC=CC4=NC3=O
- Molecular Formula
- C16H10N2O2
- Molecular Weight
- 262.2680
- Inchikey
- VBMISAYWIMDRCV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8,17,19H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=C(N2)O)C3=C4C=CC=CC4=NC3=O
- Cas Id
- 476-34-6
- Ob Score
- 94.3018
- Mol Logp
- 1.2323
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6920
- Polar Surface Area
- 58.2000
- Molecular Volume
- 184.1900
- Alogp
- 1.6460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoindigo
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoindigo
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoindigo
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoindigo
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoindigo
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2-oxoindolin-3-ylidene)indolin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-3-(2-ketoindolin-3-ylidene)oxindole
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-3-(2-oxo-3-indolinylidene)-2-indolinone
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-3-(2-oxoindolin-3-ylidene)indolin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1H,1'H-[3,3'-BIINDOLYLIDENE]-2,2'-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-[3,3'-Biindolinylidene]-2,2'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-[3,3'-Biindolinylidene]-2,2'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-[3,3'-Biindolinylidene]-2,2'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
180479-95-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
180479-95-2
Role
alias
Source
HERB_v2
Preferred
No
Name
180479-95-2
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Indol-2-one, 3-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-hydroxy-1H-indol-3-yl)indol-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-hydroxy-1H-indol-3-yl)indol-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-ketoindolin-3-ylidene)oxindole
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)-2,3-dihydro-1H-indol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-oxo-3-indolinylidene)-2-indolinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-oxoindolin-3-ylidene)indolin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
476-34-6
Role
alias
Source
TCMBank
Preferred
No
Name
476-34-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
476-34-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6UE33XXJ1Y
Role
alias
Source
TCMBank
Preferred
No
Name
6UE33XXJ1Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
6UE33XXJ1Y
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSX1C
Role
alias
Source
TCMBank
Preferred
No
Name
AK175827
Role
alias
Source
TCMBank
Preferred
No
Name
AK677551
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001588195
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50342561
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL515155
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL515155
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL515155
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoindigotin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoindigotin
Role
alias
Source
TCMBank
Preferred
No
Name
Isoindigotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00423577
Role
alias
Source
TCMBank
Preferred
No
Name
MLCPSWPIYHDOKG-BUHFOSPRSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-734-736
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-789-923
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_040614
Role
alias
Source
TCMBank
Preferred
No
Name
NSC717810
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_712169
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9899736
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000390554
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000390554-1
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-6UE33XXJ1Y
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00262239
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC32915988
Role
alias
Source
TCMBank
Preferred
No
Name
[3,3'-Biindolinylidene]-2,2'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
[3,3'-Biindolinylidene]-2,2'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
isoindigo
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Isoindigo
Role
alias
Source
TCMBank
Preferred
No
Name
马蓝根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LAN GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Baphicacanthus Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-oxoindolin-3-ylidene)indolin-2-one(3E)-3-(2-ketoindolin-3-ylidene)oxindole(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one(3E)-3-(2-oxo-3-indolinylidene)-2-indolinone(3E)-3-(2-oxoindolin-3-ylidene)indolin-2-one(E)-1H,1'H-[3,3'-BIINDOLYLIDENE]-2,2'-DIONE(E)-[3,3'-Biindolinylidene]-2,2'-dione180479-95-22H-Indol-2-one, 3-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-3-(2-hydroxy-1H-indol-3-yl)indol-2-one3-(2-ketoindolin-3-ylidene)oxindole3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one3-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)-2,3-dihydro-1H-indol-2-one3-(2-oxo-3-indolinylidene)-2-indolinone3-(2-oxoindolin-3-ylidene)indolin-2-one476-34-66UE33XXJ1YAC1NSX1CAK175827AK677551AKOS001588195BDBM50342561CHEMBL515155IsoindigotinMFCD00423577MLCPSWPIYHDOKG-BUHFOSPRSA-NMolPort-001-734-736MolPort-019-789-923NCI60_040614NSC717810Oprea1_712169SCHEMBL9899736SR-01000390554SR-01000390554-1UNII-6UE33XXJ1YZINC00262239ZINC32915988[3,3'-Biindolinylidene]-2,2'-dionetrans-Isoindigo马蓝根MA LAN GENCommon Baphicacanthus Root
Cross References
Trusted external identifiers retained for this final record.
Cas
476-34-6
Herb
HBIN030823
Tcmid
11460
Tcmsp
MOL011335
Sym Map
SMIT12255SMIT16037
Tcm Id
3416
Pub Chem
164610
Tcmbank
TCMBANKIN000043TCMBANKIN056232
Etcm Ingredient
Isoindigo
Itcmdb Generated
ITX-INGREDIENT-E4772761A2CFITX-INGREDIENT-B618580D4710
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.00185
Jy
2.05851
Bic
0.58438
Cic
1.39999
Phi
2.09091
Sic
0.67607
Log D
1.672
Sc 0
20
Sc 1
23
Sc 2
34
Alog P
1.646
Chi 0
13.6899
Chi 1
9.75402
Chi 2
8.99745
In Ch I
InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8,17,19H
Mol Wt
262.268
Pmi X
139.854
Cas Id
476-34-6
Energy
80.16
Sc 3 C
8
Sc 3 P
50
Smiles
C1=CC=C2C(=C1)C(=C(N2)O)C3=C4C=CC=CC4=NC3=O
Zagreb
114
Chi 3 C
1.29912
Chi 3 P
8.03216
Chi V 0
10.4353
Chi V 1
6.31294
Chi V 2
4.74941
Kappa 1
13.6484
Kappa 2
5.32525
Kappa 3
2.2032
Mol Log P
1.2323
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.388
Chi 3 Ch
0
Dipole X
-1.44276
Dipole Y
-0.30656
Dipole Z
0.00034
Iac Mean
1.53291
In Ch Ikey
VBMISAYWIMDRCV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
94.301803894.30180494.302
Suppress
1
Tcm Name
马蓝根
Admet Bbb
-0.598
Chi V 3 C
0.51573
Chi V 3 P
3.59332
Es Sum D O
24.449
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
0.67104
Jurs Rncg
0.18313
Jurs Rncs
4.366
Jurs Rpcg
0.34689
Jurs Rpcs
3.35133
Jurs Rpsa
0.32895
Jurs Sasa
405.637
Jurs Tasa
272.2
Jurs Tpsa
133.437
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
73.117
Shadow Xz
32.586
Shadow Yz
24.722
Shadow Nu
3.39732
Tcm Name2
MA LAN GEN
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4429.mol2
Reference
7701
Chi V 3 Ch
0
Dipole Mag
1.47496
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
14.799
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.049
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.437
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.597
Es Sum Sss N
0
Jurs Dpsa 1
-295.501
Jurs Dpsa 3
50.3342
Jurs Fnsa 1
0.86424
Jurs Fnsa 2
-1.32469
Jurs Fnsa 3
-0.10913
Jurs Fpsa 1
0.13575
Jurs Fpsa 2
0.09733
Jurs Fpsa 3
0.01496
Jurs Pnsa 1
350.569
Jurs Pnsa 2
-537.34
Jurs Pnsa 3
-44.2635
Jurs Ppsa 1
55.068
Jurs Ppsa 3
6.07062
Jurs Wnsa 1
142.204
Jurs Wnsa 2
-217.965
Jurs Wnsa 3
-17.9549
Jurs Wpsa 1
22.3376
Jurs Wpsa 3
2.46246
Num Pi Bonds
0
Tcm Name En
Common Baphicacanthus Root
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
1.646
Admet Ext Ppb
0.595347
Drug Likeness
0.692
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.90672
Shadow Xyfrac
0.69602
Shadow Xzfrac
0.82758
Shadow Yzfrac
0.79951
Strain Energy
32.91
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
11.5658
Shadow Ylength
9.08269
Shadow Zlength
3.40439
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=C(N2)O)C3=C4C=CC=CC4=NC3=O
Molecular Savol
385.537
Molecule Weight
262.28
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.15376
Admet Solubility
-3.446
Canonical Smiles
C1=CC=C2C(=C1)C(=C(N2)O)C3=C4C=CC=CC4=NC3=O
Herb Alias Names
Isoindigotin476-34-6(E)-[3,3'-Biindolinylidene]-2,2'-dione[3,3'-Biindolinylidene]-2,2'-dione6UE33XXJ1YCHEMBL5151553-(2-hydroxy-1H-indol-3-yl)indol-2-one180479-95-2(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one
Minimized Energy
47.25
Molecular Weight
262.070
Molecular Volume
184.19
Molecular Weight
262.26
Molecule Formula
C16H10N2O2
Num Macro Chains
0
Molecular Formula
C16H10N2O2
Molecular Formula
C16H10N2O2
Molecular Formula
C16H10N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12255.0
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
-3.441
Admet Ext Hepatotoxic
1.08779
Admet Unknown Alog P98
0
Molecular Surface Area
234.78
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
11.273
Fda Maximum Daily Dose (Fdamdd)
0.522
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.82488
Admet Ext Ppb Applicability#Mdpvalue
0.348904
Molecular Fractional Polar Surface Area
0.247
Admet Ext Hepatotoxic Applicability#Md
8.49706
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.149735
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.706164
Quantitative Estimate Of Drug Likeness（Qed）
0.692