Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Reference: 3Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22014
- Core Entity Id
- 27654
- Source Entity Count
- 1
- Preferred Name
- Ies
- Name En
- Pubchem Id
- 802
- Smiles Canonical
- C1=CC=C2C(=C1)C(=CN2)CC(=O)O
- Molecular Formula
- C10H9NO2
- Molecular Weight
- 175.1870
- Inchikey
- SEOVTRFCIGRIMH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CN2)CC(=O)O
- Cas Id
- 87-51-4
- Ob Score
- 46.1456
- Mol Logp
- 1.7950
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7310
- Polar Surface Area
- 53.0900
- Molecular Volume
- 131.7100
- Alogp
- 1.7880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ies
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ies
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ies
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1H-Indole-3-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-3-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-indol-3-ylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-indol-3-ylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1H-Indol-3-yl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1H-Indol-3-yl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Indoleacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Indoleacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
87-51-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
87-51-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Heteroauxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heteroauxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhizopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhizopin
Role
alias
Source
HERB_v2
Preferred
No
Name
auxin
Role
alias
Source
HERB_v2
Preferred
No
Name
auxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
indole-3-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
indole-3-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
indoleacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
indoleacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
原蚕沙;无花果;绿竹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN CAN SHA;WU HUA GUO;LU SUN PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silkworm Feculae ;Fig ;Oldham Bamboo Shoot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Indole-3-acetic acid1H-indol-3-ylacetic acid2-(1H-Indol-3-yl)acetic acid3-Indoleacetic acid87-51-4HeteroauxinRhizopinauxinindole-3-acetic acidindoleacetic acid原蚕沙;无花果;绿竹YUAN CAN SHA;WU HUA GUO;LU SUN PIANSilkworm Feculae ;Fig ;Oldham Bamboo Shoot
Cross References
Trusted external identifiers retained for this final record.
Cas
87-51-4
Hit
C0512
Herb
HBIN029980
Npass
NPC111275
Tcmid
110293109439791
Tcmsp
MOL001841
Sym Map
SMIT04194
Pub Chem
802
Tcmbank
TCMBANKIN056073
Itcmdb Generated
ITX-INGREDIENT-1ADF061D4EC0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18083
Jx
2.45743
Jy
2.53142
Bic
0.73597
Cic
0.5196
Phi
1.86645
Sic
0.85958
Log D
0.341
Sc 0
13
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
1.788
Chi 0
9.25914
Chi 1
6.27085
Chi 2
5.67536
In Ch I
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
Mol Wt
175.187
Pmi X
34.3154
Cas Id
87-51-4
Energy
42.07
Sc 3 C
4
Sc 3 P
24
Smiles
c1([H])c([H])c(n([H])c([H])c2C([H])([H])C(O[H])=O)c2c([H])c1[H]
Zagreb
66
Chi 3 C
0.87766
Chi 3 P
4.25577
Chi V 0
6.94931
Chi V 1
4.03953
Chi V 2
2.93001
Kappa 1
9.55102
Kappa 2
4.02216
Kappa 3
2.08333
Mol Log P
1.794999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
48.452
Chi 3 Ch
0
Dipole X
-2.90035
Dipole Y
1.48437
Dipole Z
0.00316
Iac Mean
1.56176
In Ch Ikey
SEOVTRFCIGRIMH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.1455684246.146
Suppress
0
Tcm Name
原蚕沙;无花果;绿竹
Admet Bbb
-0.443
Chi V 3 C
0.31094
Chi V 3 P
2.01659
Es Sum D O
10.496
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
1
Hbd Count
1
Iac Total
34.3589
Jurs Rasa
0.60945
Jurs Rncg
0.29705
Jurs Rncs
15.9777
Jurs Rpcg
0.7526
Jurs Rpcs
7.45274
Jurs Rpsa
0.39054
Jurs Sasa
326.946
Jurs Tasa
199.259
Jurs Tpsa
127.687
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
51.141
Shadow Xz
30.4489
Shadow Yz
18.0356
Shadow Nu
3.23264
Tcm Name2
YUAN CAN SHA;WU HUA GUO;LU SUN PIAN
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/3816.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.25812
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
8.63
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.00962
Kappa 2 Am
3.02933
Kappa 3 Am
1.45891
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.425
Es Sum Aa Nh
3.03
Es Sum Aaa C
1.975
Es Sum Aas C
0.836
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.802
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
-241.446
Jurs Dpsa 3
46.8124
Jurs Fnsa 1
0.86924
Jurs Fnsa 2
-0.97003
Jurs Fnsa 3
-0.12993
Jurs Fpsa 1
0.13075
Jurs Fpsa 2
0.04563
Jurs Fpsa 3
0.01325
Jurs Pnsa 1
284.196
Jurs Pnsa 2
-317.145
Jurs Pnsa 3
-42.4793
Jurs Ppsa 1
42.7501
Jurs Ppsa 3
4.33319
Jurs Wnsa 1
92.9168
Jurs Wnsa 2
-103.689
Jurs Wnsa 3
-13.8884
Jurs Wpsa 1
13.977
Jurs Wpsa 3
1.41672
Num Pi Bonds
0
Tcm Name En
Silkworm Feculae ;Fig ;Oldham Bamboo Shoot
Admet Psa 2 D
53.171
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.073
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
3
Num H Donors
2
Admet Alog P98
1.788
Admet Ext Ppb
-5.65955
Drug Likeness
0.731
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
10
Organic Count
13
Rad Of Gyration
2.34658
Shadow Xyfrac
0.67806
Shadow Xzfrac
0.8115
Shadow Yzfrac
0.77301
Strain Energy
20.36
Es Count Ss Ch2
1
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
175.063
Molecular Sasa
343.958
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0133
Shadow Ylength
6.84828
Shadow Zlength
3.4069
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Molecular Savol
304.781
Molecule Weight
175.2
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.33106
Admet Solubility
-2.294
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Herb Alias Names
indole-3-acetic acid87-51-4indoleacetic acid3-Indoleacetic acidHeteroauxin1H-Indole-3-acetic acid1H-indol-3-ylacetic acid2-(1H-Indol-3-yl)acetic acidRhizopinauxin
Minimized Energy
21.71
Molecular Volume
131.71
Molecular Weight
175.184
Num Macro Chains
0
Molecular Formula
C10H9NO2
Molecular Formula
C10H9NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
100.313
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.322
Admet Ext Hepatotoxic
-0.802632
Admet Unknown Alog P98
0
Molecular Surface Area
175.68
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
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
53.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
9.74003
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7765
Admet Ext Ppb Applicability#Mdpvalue
0.952375
Molecular Fractional Polar Surface Area
0.302
Admet Ext Hepatotoxic Applicability#Md
11.129
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.033233
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004079