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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 368
- Core Entity Id
- 3520
- Source Entity Count
- 1
- Preferred Name
- 2,3,4-trihydroxy-benzenepropanoic acid
- Name En
- Pubchem Id
- 5322049
- Smiles Canonical
- C1=CC(=C(C(=C1CCC(=O)O)O)O)O
- Molecular Formula
- C9H10O5
- Molecular Weight
- 198.1740
- Inchikey
- FLBHMRBWGPQQKJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1,3,10,13-14H,2,4H2,(H,11,12)
- Isomeric Smiles
- C1=CC(=C(C(=C1CCC(=O)O)O)O)O
- Cas Id
- Ob Score
- 35.6747
- Mol Logp
- 0.8206
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5390
- Polar Surface Area
- 97.9900
- Molecular Volume
- 147.8300
- Alogp
- 1.2240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,4-Trihydroxy-Benzenepropanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3,4-Trihydroxy-benzenepropanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,4-Trihydroxy-benzenepropanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,4-trihydroxy-benzenepropanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,4-trihydroxy-benzenepropanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3,4-trihydroxy-benzenepropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,3,4-trihydroxyphenyl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,3,4-trihydroxyphenyl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,3,4-trihydroxyphenyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,3,4-trihydroxyphenyl)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
959573-74-1
Role
alias
Source
HERB_v2
Preferred
No
Name
959573-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EN300-1844888
Role
alias
Source
HERB_v2
Preferred
No
Name
EN300-1844888
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL490950
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL490950
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese GoIdthread
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(2,3,4-trihydroxyphenyl)propanoic acid3-(2,3,4-trihydroxyphenyl)propionic acid959573-74-1EN300-1844888SCHEMBL490950黄连HUANG LIANChinese GoIdthread
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003893
Npass
NPC1540
Tcmid
2167332113
Tcmsp
MOL008995
Sym Map
SMIT01104
Pub Chem
5322049
Tcmbank
TCMBANKIN019273TCMBANKIN057464
Etcm Ingredient
2,3,4-Trihydroxy-benzenepropanoic acid
Itcmdb Generated
ITX-INGREDIENT-E9C978E00A48ITX-INGREDIENT-988DE7590073
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
2.77764
Jy
2.91793
Bic
0.67323
Cic
1
Phi
3.3168
Sic
0.73735
Log D
-0.247
Sc 0
14
Sc 1
14
Sc 2
19
Type
Blood ingredients,Other ingredients
Alog P
1.224
Chi 0
10.7152
Chi 1
6.51974
Chi 2
6.00414
In Ch I
InChI=1S/C9H10O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1,3,10,13-14H,2,4H2,(H,11,12)
Mol Wt
198.174
Pmi X
42.8241
Energy
18.46
Sc 3 C
5
Sc 3 P
22
Smiles
C1=CC(=C(C(=C1CCC(=O)O)O)O)O
Zagreb
66
Chi 3 C
1.19551
Chi 3 P
4.57808
Chi V 0
7.26601
Chi V 1
3.96634
Chi V 2
2.83476
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
3.27272
Mol Log P
0.8205999999999996
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.048
Chi 3 Ch
0
Dipole X
-0.18651
Dipole Y
-3.26203
Dipole Z
-0.00037
Iac Mean
1.52836
In Ch Ikey
FLBHMRBWGPQQKJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.6746729235.67467335.675
Suppress
0
Tcm Name
黄连
Admet Bbb
-1.367
Chi V 3 C
0.34296
Chi V 3 P
1.82167
Es Sum D O
10.242
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
1
Hbd Count
3
Iac Total
36.6809
Jurs Rasa
0.36167
Jurs Rncg
0.20078
Jurs Rncs
9.37972
Jurs Rpcg
0.40421
Jurs Rpcs
4.00274
Jurs Rpsa
0.63832
Jurs Sasa
358.609
Jurs Tasa
129.7
Jurs Tpsa
228.909
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
56.4009
Shadow Xz
33.4838
Shadow Yz
18.3287
Shadow Nu
3.56372
Tcm Name2
HUANG LIAN
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/8548.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.26735
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
35.764
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8086
Kappa 2 Am
4.29615
Kappa 3 Am
2.60683
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.568
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.219
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.989
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
-258.134
Jurs Dpsa 3
81.8079
Jurs Fnsa 1
0.85991
Jurs Fnsa 2
-1.53378
Jurs Fnsa 3
-0.21199
Jurs Fpsa 1
0.14008
Jurs Fpsa 2
0.08959
Jurs Fpsa 3
0.01613
Jurs Pnsa 1
308.371
Jurs Pnsa 2
-550.025
Jurs Pnsa 3
-76.0204
Jurs Ppsa 1
50.2375
Jurs Ppsa 3
5.78752
Jurs Wnsa 1
110.585
Jurs Wnsa 2
-197.244
Jurs Wnsa 3
-27.2616
Jurs Wpsa 1
18.0156
Jurs Wpsa 3
2.07545
Num Pi Bonds
0
Tcm Name En
Chinese GoIdthread
Admet Psa 2 D
100.562
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.035
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
5
Num H Donors
4
Admet Alog P98
1.224
Admet Ext Ppb
-4.873
Drug Likeness
0.539
Es Count Aa Ch
2
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.43327
Shadow Xyfrac
0.66885
Shadow Xzfrac
0.81238
Shadow Yzfrac
0.7746
Strain Energy
16.17
Es Count Ss Ch2
2
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
198.053
Molecular Sasa
361.126
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1196
Shadow Ylength
6.95772
Shadow Zlength
3.40082
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C(=C1CCC(=O)O)O)O)O
Molecular Savol
319.941
Molecule Weight
198.19
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.04309
Admet Solubility
-0.809
Canonical Smiles
C1=CC(=C(C(=C1CCC(=O)O)O)O)O
Herb Alias Names
3-(2,3,4-trihydroxyphenyl)propanoic acidSCHEMBL490950EN300-1844888959573-74-1
Minimized Energy
2.29
Molecular Weight
198.050
Molecular Volume
147.83
Molecular Weight
198.19
Molecule Formula
C9H10O5
Num Macro Chains
0
Molecular Formula
C9H10O5
Molecular Formula
C9H10O5
Molecular Formula
C9H10O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
185.497
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.644
Admet Ext Hepatotoxic
-4.96337
Admet Unknown Alog P98
0
Molecular Surface Area
196.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
97.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.513
Admet Ext Ppb Applicability#Md
9.12114
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.046
Admet Ext Ppb Applicability#Mdpvalue
0.994543
Molecular Fractional Polar Surface Area
0.497
Admet Ext Hepatotoxic Applicability#Md
8.86872
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000023
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.523788
Quantitative Estimate Of Drug Likeness（Qed）
0.539