Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 7Reference: 4Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30539
- Core Entity Id
- 37131
- Source Entity Count
- 1
- Preferred Name
- Ppi
- Name En
- Pubchem Id
- 1032
- Smiles Canonical
- CCC(=O)O
- Molecular Formula
- C10H12INO2
- Molecular Weight
- 305.1150
- Inchikey
- CAHSXUAIDOEVFH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12INO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)
- Isomeric Smiles
- CCC(=O)O
- Cas Id
- 68990-37-4
- Ob Score
- 93.0636
- Mol Logp
- 0.4810
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4910
- Polar Surface Area
- 37.2900
- Molecular Volume
- 65.8500
- Alogp
- 0.4620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Propanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
PPI
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ppi
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ppi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ppi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Propanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Propionic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Propionic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Propionicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propionicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Propionicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
白果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginkgo Nut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-Iodo-N-methylphenylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Iodo-N-methylphenylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
79-09-4
Role
alias
Source
HERB_v2
Preferred
No
Name
79-09-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015964313
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015964313
Role
alias
Source
HERB_v2
Preferred
No
Name
Carboxyethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Carboxyethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10591636
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10591636
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luprosil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luprosil
Role
alias
Source
HERB_v2
Preferred
No
Name
Metacetonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Metacetonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1325154
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1325154
Role
alias
Source
HERB_v2
Preferred
No
Name
ethylformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethylformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
methylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
methylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
propionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
propionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Propanoic AcidPropionic acidPropionicacid白果BAI GUOGinkgo Nut4-Iodo-N-methylphenylalanine79-09-4AKOS015964313CarboxyethaneDTXSID10591636Ethanecarboxylic acidLuprosilMetacetonic acidPseudoacetic acidSCHEMBL1325154ethylformic acidmethylacetic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
68990-37-4
Hit
C0173C0524
Herb
HBIN040626HBIN040827HBIN040842
Npass
NPC181153NPC5805
Tcmid
179173184633369
Tcmsp
MOL004470
Sym Map
SMIT06390SMIT17327SMIT19448SMIT26254
Pub Chem
10321036068317933024
Tcmbank
TCMBANKIN057015TCMBANKIN060633
Drug Bank
DB03766
Etcm Ingredient
Propionic acid
Itcmdb Generated
ITX-INGREDIENT-B5D4DDC20F55ITX-INGREDIENT-C65DA3879383ITX-INGREDIENT-D1074E84AFA4ITX-INGREDIENT-D5567F89CBAB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.66936
Jy
2.90543
Bic
0.99999
Cic
0
Phi
1.76447
Sic
0.99999
Log D
-0.977
Sc 0
5
Sc 1
4
Sc 2
4
Type
Other ingredients
Alog P
0.462
Chi 0
4.28445
Chi 1
2.27005
Chi 2
1.80209
In Ch I
InChI=1S/C10H12INO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Mol Wt
305.11574.079
Pmi X
6.43941
Cas Id
68990-37-4
Energy
1.46
Sc 3 C
1
Sc 3 P
2
Smiles
C([H])([H])([H])C([H])([H])C(=O)O[H]CCC(=O)O
Zagreb
16
Chi 3 C
0.40824
Chi 3 P
0.81649
Chi V 0
3.06256
Chi V 1
1.48839
Chi V 2
0.74729
Kappa 1
5
Kappa 2
2.25
Kappa 3
4
Mol Log P
0.4811.5063
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
17.27
Chi 3 Ch
0
Dipole X
-1.00411
Dipole Y
0.54458
Dipole Z
-0.00034
Iac Mean
1.43537
In Ch Ikey
CAHSXUAIDOEVFH-UHFFFAOYSA-NXBDQKXXYIPTUBI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
93.06363293.0636324893.064
Suppress
0
Tcm Name
白果
Admet Bbb
-0.614
Chi V 3 C
0.06454
Chi V 3 P
0.30245
Es Sum D O
9.368
Es Sum T N
0
E Adj Equ
16
E Adj Mag
24
Hba Count
1
Hbd Count
0
Iac Total
15.7891
Jurs Rasa
0.48336
Jurs Rncg
0.50683
Jurs Rncs
27.4787
Jurs Rpcg
0.89372
Jurs Rpcs
9.06605
Jurs Rpsa
0.51663
Jurs Sasa
208.364
Jurs Tasa
100.716
Jurs Tpsa
107.647
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
23.3597
Shadow Xz
18.2842
Shadow Yz
13.3315
Shadow Nu
2.04997
Tcm Name2
BAI GUO
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/7049.mol2
Reference
2658, 2, 658
Chi V 3 Ch
0
Dipole Mag
1.14227
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
7.722
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.62999
Kappa 2 Am
1.90548
Kappa 3 Am
3.63
Num Hdonors
12
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
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
-0.746
Es Sum S Ch3
1.599
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-114.168
Jurs Dpsa 3
36.8562
Jurs Fnsa 1
0.77396
Jurs Fnsa 2
-0.50663
Jurs Fnsa 3
-0.1589
Jurs Fpsa 1
0.22603
Jurs Fpsa 2
0.06522
Jurs Fpsa 3
0.01799
Jurs Pnsa 1
161.266
Jurs Pnsa 2
-105.562
Jurs Pnsa 3
-33.107
Jurs Ppsa 1
47.0976
Jurs Ppsa 3
3.7492
Jurs Wnsa 1
33.6019
Jurs Wnsa 2
-21.9952
Jurs Wnsa 3
-6.89829
Jurs Wpsa 1
9.81342
Jurs Wpsa 3
0.78119
Num Pi Bonds
0
Tcm Name En
Ginkgo Nut
Admet Psa 2 D
38.116
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
0.222
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
2
Num H Donors
1
Admet Alog P98
0.462
Admet Ext Ppb
-3.25319
Drug Likeness
0.4910.829
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
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
1
Es Count S Ch3
1
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
12
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.42556
Shadow Xyfrac
0.62962
Shadow Xzfrac
0.77142
Shadow Yzfrac
0.73662
Strain Energy
1.59
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
74.0368
Molecular Sasa
228.317
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.9705
Shadow Ylength
5.32252
Shadow Zlength
3.40028
Admet Bbb Level
3
Isomeric Smiles
CCC(=O)OCNC(CC1=CC=C(C=C1)I)C(=O)O
Molecular Savol
199.777
Molecule Weight
74.09
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.36135
Admet Solubility
-0.067
Canonical Smiles
CCC(=O)OCNC(CC1=CC=C(C=C1)I)C(=O)O
Herb Alias Names
propionic acidPropanoic acid79-09-4ethylformic acidmethylacetic acidCarboxyethaneMetacetonic acidEthanecarboxylic acidPseudoacetic acidLuprosil
Minimized Energy
-0.13
Molecular Weight
74.040
Molecular Volume
65.85
Molecular Weight
74.078574.08 g/mol
Num Macro Chains
0
Molecular Formula
C3H6O2
Molecular Formula
C3H6O2
Molecular Formula
C10H12INO2C3H6O2
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.086
Admet Ext Hepatotoxic
-4.11741
Admet Unknown Alog P98
0
Molecular Surface Area
93.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
6.27484
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.99184
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.399
Admet Ext Hepatotoxic Applicability#Md
6.23512
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.393999
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999919
Quantitative Estimate Of Drug Likeness（Qed）
0.491