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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14706
- Core Entity Id
- 19509
- Source Entity Count
- 1
- Preferred Name
- Cis-p-coumarate
- Name En
- Pubchem Id
- 1549106
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)O)O
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.1600
- Inchikey
- NGSWKAQJJWESNS-UTCJRWHESA-N
- Inchi
- InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-
- Isomeric Smiles
- C1=CC(=CC=C1/C=C\C(=O)O)O
- Cas Id
- 4501-31-9
- Ob Score
- 45.9820
- 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
- 121.0700
- Alogp
- 1.6850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-P-Coumarate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-p-coumarate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-p-coumarate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(Z)-3-(4-Hydroxyphenyl)-2-propenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-(4-Hydroxyphenyl)-2-propenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-p-Coumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-p-Coumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4501-31-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4501-31-9
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4-Hydroxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-4-Hydroxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4-coumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4-coumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-p-Coumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-p-Coumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-p-Coumarinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-p-Coumarinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-p-Cumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-p-Cumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-p-Hydroxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-p-Hydroxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-cou-maric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(Z)-3-(4-Hydroxyphenyl)-2-propenoic acid(Z)-p-Coumaric acid4501-31-9cis-4-Hydroxycinnamic acidcis-4-coumaric acidcis-p-Coumaric acidcis-p-Coumarinic acidcis-p-Cumaric acidcis-p-Hydroxycinnamic acidcis-cou-maric acid
Cross References
Trusted external identifiers retained for this final record.
Cas
4501-31-9
Herb
HBIN020909
Npass
NPC32977
Tcmid
3597039778
Tcmsp
MOL000397
Sym Map
SMIT03006
Pub Chem
154910654729371
Tcmbank
TCMBANKIN028998
Itcmdb Generated
ITX-INGREDIENT-C09CC3A0CF17
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
2.70682
Jy
2.79329
Bic
0.63241
Cic
1
Phi
2.73923
Sic
0.72105
Log D
0.231
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
1.685
Chi 0
8.97469
Chi 1
5.68154
Chi 2
5.09709
In Ch I
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-
Mol Wt
164.16
Pmi X
27.5371
Cas Id
4501-31-9
Energy
21.75
Sc 3 C
3
Sc 3 P
15
Smiles
c1([H])c([H])c(\C([H])=C([H])/C(O[H])=O)c([H])c([H])c1O[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.90104
Chi 3 P
3.28769
Chi V 0
6.26677
Chi V 1
3.38338
Chi V 2
2.2631
C Count
9
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
4
Mol Log P
1.49
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
44.829
Chi 3 Ch
0
Dipole X
-3.18454
Dipole Y
-2.57101
Dipole Z
4e-05
Iac Mean
1.45771
In Ch Ikey
NGSWKAQJJWESNS-UTCJRWHESA-N
Is Chiral
0
Ob Score
45.98245.98222688
Suppress
0
Tcm Name
竹茹
Admet Bbb
-0.566
Chi V 3 C
0.22346
Chi V 3 P
1.31144
Es Sum D O
10.103
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
0.5387
Jurs Rncg
0.30259
Jurs Rncs
15.9515
Jurs Rpcg
0.77462
Jurs Rpcs
8.60629
Jurs Rpsa
0.46129
Jurs Sasa
323.255
Jurs Tasa
174.14
Jurs Tpsa
149.114
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.6208
Shadow Xz
31.0491
Shadow Yz
16.269
Shadow Nu
3.3347
Tcm Name2
Phyllostachys nigra
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/竹茹/Phyllostachys nigra/3D/cis-cou-maric acid.mol2
Chi V 3 Ch
0
Dipole Mag
4.09284
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
17.186
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
3.00608
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
6.27
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.914
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.508
Es Sum Dss C
-0.984
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
-230.026
Jurs Dpsa 3
54.5439
Jurs Fnsa 1
0.85579
Jurs Fnsa 2
-1.02078
Jurs Fnsa 3
-0.15651
Jurs Fpsa 1
0.1442
Jurs Fpsa 2
0.05262
Jurs Fpsa 3
0.01222
Jurs Pnsa 1
276.64
Jurs Pnsa 2
-329.969
Jurs Pnsa 3
-50.5916
Jurs Ppsa 1
46.6146
Jurs Ppsa 3
3.95228
Jurs Wnsa 1
89.4253
Jurs Wnsa 2
-106.664
Jurs Wnsa 3
-16.354
Jurs Wpsa 1
15.0684
Jurs Wpsa 3
1.27759
Num Pi Bonds
0
Tcm Name En
Phyllostachys nigra
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
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
-4.61743
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
2.18346
Shadow Xyfrac
0.69383
Shadow Xzfrac
0.80506
Shadow Yzfrac
0.77419
Strain Energy
15.83
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
11.3406
Shadow Ylength
6.17918
Shadow Zlength
3.40078
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1/C=C\C(=O)O)O
Molecular Savol
299.39
Molecule Weight
164.17
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.52183
Admet Solubility
-1.381
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)O)O
Herb Alias Names
cis-p-Coumaric acidcis-4-Hydroxycinnamic acid4501-31-9cis-p-Hydroxycinnamic acid(Z)-p-Coumaric acidcis-p-Cumaric acidcis-4-coumaric acidcis-p-Coumarinic acid(Z)-3-(4-Hydroxyphenyl)-2-propenoic acid
Minimized Energy
5.92
Molecular Volume
121.07
Molecular Weight
164.158
Num Macro Chains
0
Molecular Formula
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
-2.045
Admet Ext Hepatotoxic
-6.77947
Admet Unknown Alog P98
0
Molecular Surface Area
169.75
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
11.1688
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.20032
Admet Ext Ppb Applicability#Mdpvalue
0.400007
Molecular Fractional Polar Surface Area
0.338
Admet Ext Hepatotoxic Applicability#Md
8.33386
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.319896
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.775741