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Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1680
- Core Entity Id
- 5057
- Source Entity Count
- 1
- Preferred Name
- 2-coumarinate
- Name En
- Pubchem Id
- 5280841
- Smiles Canonical
- C1=CC=C(C(=C1)C=CC(=O)O)O
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.1600
- Inchikey
- PMOWTIHVNWZYFI-WAYWQWQTSA-N
- Inchi
- InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-
- Isomeric Smiles
- C1=CC=C(C(=C1)/C=C\C(=O)O)O
- Cas Id
- 614-60-8
- Ob Score
- 60.1686
- Mol Logp
- 1.4900
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6510
- Polar Surface Area
- 57.5300
- Molecular Volume
- 120.7300
- Alogp
- 1.6850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Coumarinate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Coumarinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Coumarinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Coumarinate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Coumarinate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-coumarinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-coumarinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coumarinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coumarinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coumarinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coumarinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coumarinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
辟汗草;避汗草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI HAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Daghestan Sweetclover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2Z)-3-(2-hydroxyphenyl)acrylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2Z)-3-(2-hydroxyphenyl)acrylate
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-(2-hydroxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-(2-hydroxyphenyl)acrylic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2Z)-3-(2-hydroxyphenyl)prop-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2Z)-3-(2-hydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(2-hydroxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-form
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Coumarinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Coumarinate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxycinnamic acid, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxycinnamic acid, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-79-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-79-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C05838
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:47921
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:47921
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, o-hydroxy-, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid, o-hydroxy-, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-2-Hydroxycinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2-Hydroxycinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-2-coumarate
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2-coumarate
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-2-coumaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2-coumaric acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-2-hydroxycinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2-hydroxycinnamic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-o-Coumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-o-Coumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-o-Hydroxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-o-Hydroxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
coumarinate
Role
alias
Source
SymMap_v2
Preferred
No
Name
coumarinate
Role
alias
Source
TCMBank
Preferred
No
Name
o-Hydroxycinnamic acid, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Hydroxycinnamic acid, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Coumarinic Acid辟汗草;避汗草PI HAN CAODaghestan Sweetclover(2Z)-3-(2-hydroxyphenyl)acrylate(2Z)-3-(2-hydroxyphenyl)acrylic acid(2Z)-3-(2-hydroxyphenyl)prop-2-enoate(Z)-3-(2-hydroxyphenyl)acrylic acid(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid(Z)-form2-Hydroxycinnamic acid, (2Z)-495-79-4C05838CHEBI:47921Cinnamic acid, o-hydroxy-, (Z)-cis-2-Hydroxycinnamatecis-2-coumaratecis-2-coumaric acidcis-2-hydroxycinnamic acidcis-o-Coumaric acidcis-o-Hydroxycinnamic acidcoumarinateo-Hydroxycinnamic acid, cis-
Cross References
Trusted external identifiers retained for this final record.
Cas
614-60-8
Herb
HBIN005475HBIN021611
Npass
NPC86642NPC86645
Tcmid
308204141
Tcmsp
MOL010559
Sym Map
SMIT11588SMIT19146
Pub Chem
528084154714352
Tcmbank
TCMBANKIN013906TCMBANKIN031406TCMBANKIN053558
Etcm Ingredient
2-CoumarinateCoumarinic acid
Itcmdb Generated
ITX-INGREDIENT-3FF32F9C2D28ITX-INGREDIENT-851499BDF15DITX-INGREDIENT-BD349D937489
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91829
Jx
2.81892
Jy
2.91526
Bic
0.71396
Cic
0.66666
Phi
2.73923
Sic
0.81403
Log D
0.228
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
1.685
Chi 0
8.97469
Chi 1
5.69837
Chi 2
4.99301
In Ch I
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-
Mol Wt
164.16
Pmi X
38.5001
Cas Id
614-60-8
Energy
21.69
Sc 3 C
3
Sc 3 P
16
Smiles
C1=CC=C(C(=C1)C=CC(=O)O)OC1=CC=C(C(=C1)C=CC(=O)O)[O-]c1([H])c(\C([H])=C(/C(O[H])=O)[H])c(O[H])c([H])c([H])c1[H]
Zagreb
54
Chi 3 C
0.81061
Chi 3 P
3.40392
Chi V 0
6.26677
Chi V 1
3.38937
Chi V 2
2.23038
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.51562
Mol Log P
1.49
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
44.829
Chi 3 Ch
0
Dipole X
2.7894
Dipole Y
-0.35874
Dipole Z
-0.00011
Iac Mean
1.45771
In Ch Ikey
PMOWTIHVNWZYFI-WAYWQWQTSA-N
Is Chiral
0
Ob Score
60.1686129660.16861360.169
Suppress
0
Tcm Name
辟汗草;避汗草
Admet Bbb
-0.566
Chi V 3 C
0.20058
Chi V 3 P
1.34222
Es Sum D O
10.115
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
1
Hbd Count
1
Iac Total
29.1544
Jurs Rasa
0.56221
Jurs Rncg
0.29988
Jurs Rncs
13.4951
Jurs Rpcg
0.75009
Jurs Rpcs
7.79017
Jurs Rpsa
0.43778
Jurs Sasa
317.905
Jurs Tasa
178.729
Jurs Tpsa
139.175
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.6892
Shadow Xz
28.3634
Shadow Yz
19.4915
Shadow Nu
3.03601
Tcm Name2
PI HAN CAO
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/1683.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.81238
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
17.476
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.64478
Kappa 2 Am
3.80239
Kappa 3 Am
2.60707
Num Hdonors
2
Num Chains
3
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
6.532
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.578
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.326
Es Sum Dss C
-1.03
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
-213.565
Jurs Dpsa 3
52.4964
Jurs Fnsa 1
0.83589
Jurs Fnsa 2
-1.0043
Jurs Fnsa 3
-0.15292
Jurs Fpsa 1
0.1641
Jurs Fpsa 2
0.06184
Jurs Fpsa 3
0.01221
Jurs Pnsa 1
265.735
Jurs Pnsa 2
-319.27
Jurs Pnsa 3
-48.6131
Jurs Ppsa 1
52.1697
Jurs Ppsa 3
3.88326
Jurs Wnsa 1
84.4784
Jurs Wnsa 2
-101.497
Jurs Wnsa 3
-15.4543
Jurs Wpsa 1
16.585
Jurs Wpsa 3
1.2345
Num Pi Bonds
0
Tcm Name En
Daghestan Sweetclover
Admet Psa 2 D
58.931
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
2
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
3
Num H Donors
2
Admet Alog P98
1.685
Admet Ext Ppb
-3.43747
Drug Likeness
0.651
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.1143
Shadow Xyfrac
0.64241
Shadow Xzfrac
0.80769
Shadow Yzfrac
0.78078
Strain Energy
15.91
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
164.047
Molecular Sasa
335.395
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3254
Shadow Ylength
7.34024
Shadow Zlength
3.40098
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C(=C1)/C=C\C(=O)O)O
Molecular Savol
299.39
Molecule Weight
164.17
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.10005
Admet Solubility
-1.373
Canonical Smiles
C1=CC=C(C(=C1)C=CC(=O)O)O
Herb Alias Names
Coumarinic acidcis-o-Coumaric acidcis-o-Hydroxycinnamic acid495-79-4o-Hydroxycinnamic acid, cis-(Z)-form2-Hydroxycinnamic acid, (2Z)-(Z)-3-(2-hydroxyphenyl)prop-2-enoic acidCinnamic acid, o-hydroxy-, (Z)-
Minimized Energy
5.78
Molecular Weight
164.050
Molecular Volume
120.73
Molecular Weight
163.15 g/mol164.158164.16
Num Macro Chains
0
Molecular Formula
C9H8O3
Molecular Formula
C9H7O3-C9H8O3
Molecular Formula
C9H8O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.982
Admet Ext Hepatotoxic
-4.09923
Admet Unknown Alog P98
0
Molecular Surface Area
169.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.341
Admet Ext Ppb Applicability#Md
11.3113
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.103
Admet Ext Ppb Applicability#Mdpvalue
0.330764
Molecular Fractional Polar Surface Area
0.338
Admet Ext Hepatotoxic Applicability#Md
9.27906
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.100442
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.322849
Quantitative Estimate Of Drug Likeness（Qed）
0.651