Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Meta-analysis: 1Reference: 3Target: 13Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22029
- Core Entity Id
- 27670
- Source Entity Count
- 1
- Preferred Name
- Indole
- Name En
- Pubchem Id
- 798
- Smiles Canonical
- c1ccc2[nH]ccc2c1
- Molecular Formula
- C8H7N
- Molecular Weight
- 117.1510
- Inchikey
- SIKJAQJRHWYJAI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
- Isomeric Smiles
- C1=CC=C2C(=C1)C=CN2
- Cas Id
- 120-72-9
- Ob Score
- 34.3756
- Mol Logp
- 2.1679
- Num H Donors
- 1
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5440
- Polar Surface Area
- 15.7900
- Molecular Volume
- 91.2300
- Alogp
- 2.1230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
indole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Azaindene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Azaindene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Azaindene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Benzazole
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Benzazole
Role
alias
Source
TCMBank
Preferred
No
Name
1-Benzazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Benzo(b)pyrrole
Role
alias
Source
TCMBank
Preferred
No
Name
120-72-9
Role
alias
Source
TCMBank
Preferred
No
Name
120-72-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
120-72-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Benzo[b]pyrrole
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Indol-1-iumyl
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indole
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Indole (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Indole-1-cation
Role
alias
Source
TCMBank
Preferred
No
Name
1H-indol-1-ium
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Benzopyrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Benzopyrole
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Benzopyrole
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Benzopyrrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Benzopyrrole
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Benzopyrrole
Role
alias
Source
HERB_v2
Preferred
No
Name
269077_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
442619_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
57190_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
783272-65-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NC5DJ
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01540
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo[b]pyrrole
Role
alias
Source
TCMBank
Preferred
No
Name
Benzopyrrole
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzopyrrole
Role
alias
Source
TCMBank
Preferred
No
Name
Benzopyrrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
C00463
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4421
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16881
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 498B
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-420-7
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 025000
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2593
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 599
Role
alias
Source
TCMBank
Preferred
No
Name
I3408_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
IND
Role
alias
Source
TCMBank
Preferred
No
Name
INDOLE
Role
alias
Source
TCMBank
Preferred
No
Name
INDOLE BENZO-PYRROLE
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9
Role
alias
Source
TCMBank
Preferred
No
Name
Indol
Role
alias
Source
HERB_v2
Preferred
No
Name
Indol
Role
alias
Source
TCMBank
Preferred
No
Name
Indol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indol [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Indole (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Indole (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
KB-274206
Role
alias
Source
TCMBank
Preferred
No
Name
Ketole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ketole
Role
alias
Source
HERB_v2
Preferred
No
Name
Ketole
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2832
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 1964
Role
alias
Source
TCMBank
Preferred
No
Name
SB 00587
Role
alias
Source
TCMBank
Preferred
No
Name
SIKJAQJRHWYJAI-UHFFFAOYSA-O
Role
alias
Source
TCMBank
Preferred
No
Name
W259306_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BMJ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895236
Role
alias
Source
TCMBank
Preferred
No
Name
indolium
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
腊梅花;枯苞;茶叶;水仙花;灵猫香;酷宝;核桃 (胡桃)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA MEI HUA;KU BAO;Cirtus sp;CHA YE;SHUI XIAN HUA;LING MAO XIANG;LING MAO XIANG;Jasminum sp. (Oleaceae);Amorphophallus sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wintersweet Bud ;Monarch-of-the-East ;Common Tea;Chinese Narcissus Flower;Civet;Monarch-of-the-East
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金银花Lonicera japonicaLonicera confuse1-Azaindene1-Benzazole1-Benzo(b)pyrrole120-72-91H-Benzo[b]pyrrole1H-Indol-1-iumyl1H-Indole1H-Indole (9CI)1H-Indole-1-cation1H-indol-1-ium2,3-Benzopyrole2,3-Benzopyrrole269077_ALDRICH442619_SUPELCO57190_FLUKA783272-65-1AC1NC5DJAI3-01540Benzo[b]pyrroleBenzopyrroleC00463CCRIS 4421CHEBI:16881Caswell No. 498BEINECS 204-420-7EPA Pesticide Chemical Code 025000FEMA No. 2593HSDB 599I3408_ALDRICHINDINDOLE BENZO-PYRROLEInChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9IndolIndol [German]Indole (8CI)Indole (natural)KB-274206KetoleLS-2832NSC 1964SB 00587SIKJAQJRHWYJAI-UHFFFAOYSA-OW259306_ALDRICHWLN: T56 BMJZINC00895236indolium2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal腊梅花;枯苞;茶叶;水仙花;灵猫香;酷宝;核桃 (胡桃)LA MEI HUA;KU BAO;Cirtus sp;CHA YE;SHUI XIAN HUA;LING MAO XIANG;LING MAO XIANG;Jasminum sp. (Oleaceae);Amorphophallus spWintersweet Bud ;Monarch-of-the-East ;Common Tea;Chinese Narcissus Flower;Civet;Monarch-of-the-East
Cross References
Trusted external identifiers retained for this final record.
Cas
120-72-9
Hit
C0143
Herb
HBIN030110
Npass
NPC82295
Tcmid
11023
Tcmsp
MOL001773MOL009726
Sym Map
SMIT00476
Tcm Id
3585
Pub Chem
798
Tcmbank
TCMBANKIN045922TCMBANKIN056183
Etcm Ingredient
Indole
Itcmdb Generated
ITX-INGREDIENT-1A1BC546BD35ITX-INGREDIENT-C47DB46A8836
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.53049
Jx
2.91596
Jy
2.96579
Bic
0.39174
Cic
1.63943
Phi
0.83268
Sic
0.48281
Log D
2.123
Sc 0
9
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
2.123
Chi 0
6.10444
Chi 1
4.46632
Chi 2
3.73551
In Ch I
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
Mol Wt
117.151
Pmi X
17.2716
Cas Id
120-72-9
Energy
36.7
Sc 3 C
2
Sc 3 P
17
Smiles
n1([H])c(c([H])c([H])c([H])c2[H])c2c([H])c1[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.33333
Chi 3 P
3.21632
Chi V 0
4.9641
Chi V 1
2.98803
Chi V 2
2.06492
C Count
8
Kappa 1
5.76
Kappa 2
2.31952
Kappa 3
0.99653
Mol Log P
2.167899999999999
N Count
1
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
37.144
Chi 3 Ch
0
Dipole X
0.06405
Dipole Y
0.01801
Dipole Z
-2e-05
Iac Mean
1.27178
In Ch Ikey
SIKJAQJRHWYJAI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.37557734.3755772734.376
Suppress
0
Tcm Name
金银花
Admet Bbb
0.264
Chi V 3 C
0.1555
Chi V 3 P
1.46251
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
1
Iac Total
20.3485
Jurs Rasa
0.89282
Jurs Rncg
0.48157
Jurs Rncs
13.1663
Jurs Rpcg
1
Jurs Rpcs
6.5212
Jurs Rpsa
0.10717
Jurs Sasa
255.099
Jurs Tasa
227.759
Jurs Tpsa
27.3398
Num Atoms
9
Num Bonds
10
Num Rings
2
Shadow Xy
35.2587
Shadow Xz
21.5846
Shadow Yz
16.1613
Shadow Nu
2.3339
Tcm Name2
Lonicera japonica
V Adj Equ
65.3143
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/indole.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
0.06653
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
4.62111
Kappa 2 Am
1.62172
Kappa 3 Am
0.61666
Num Hdonors
1
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.232
Es Sum Aa Nh
3.119
Es Sum Aaa C
2.481
Es Sum Aas C
0
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
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
-242.057
Jurs Dpsa 3
17.2944
Jurs Fnsa 1
0.97443
Jurs Fnsa 2
-0.53587
Jurs Fnsa 3
-0.06714
Jurs Fpsa 1
0.02556
Jurs Fpsa 2
0.00066
Jurs Fpsa 3
0.00066
Jurs Pnsa 1
248.578
Jurs Pnsa 2
-136.699
Jurs Pnsa 3
-17.1257
Jurs Ppsa 1
6.5212
Jurs Ppsa 3
0.16864
Jurs Wnsa 1
63.4119
Jurs Wnsa 2
-34.8719
Jurs Wnsa 3
-4.36876
Jurs Wpsa 1
1.66355
Jurs Wpsa 3
0.04302
Num Pi Bonds
0
Tcm Name En
Lonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
15.055
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
1
Num H Donors
1
Admet Alog P98
2.123
Admet Ext Ppb
-2.68762
Drug Likeness
0.544
Es Count Aa Ch
6
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
0
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
10
Organic Count
9
Rad Of Gyration
1.45746
Shadow Xyfrac
0.71406
Shadow Xzfrac
0.8
Shadow Yzfrac
0.76388
Strain Energy
17.47
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
117.058
Molecular Sasa
284.168
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.9354
Shadow Ylength
6.22244
Shadow Zlength
3.40005
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C2C(=C1)C=CN2
Molecular Savol
251.138
Molecule Weight
117.16
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.22561
Admet Solubility
-2.843
Canonical Smiles
C1=CC=C2C(=C1)C=CN2
Herb Alias Names
1H-Indole120-72-92,3-BenzopyrroleIndol1-BenzazoleKetole1-AzaindeneBenzopyrrole2,3-Benzopyrole
Minimized Energy
19.23
Molecular Weight
117.060
Molecular Volume
91.23
Molecular Weight
117.148
Molecule Formula
C8H7N
Num Macro Chains
0
Molecular Formula
C8H7N
Molecular Formula
C8H7N
Molecular Formula
C8H7N
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
9
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
37.9721
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-1.981
Admet Ext Hepatotoxic
2.14909
Admet Unknown Alog P98
0
Molecular Surface Area
121.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
15.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
9.71462
Fda Maximum Daily Dose (Fdamdd)
0.219
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.32477
Admet Ext Ppb Applicability#Mdpvalue
0.955788
Molecular Fractional Polar Surface Area
0.129
Admet Ext Hepatotoxic Applicability#Md
9.97833
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.655707
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.094314
Quantitative Estimate Of Drug Likeness（Qed）
0.544