Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30255
- Core Entity Id
- 36814
- Source Entity Count
- 1
- Preferred Name
- P-mca
- Name En
- Pubchem Id
- 1550936
- Smiles Canonical
- COC1=CC=C(C=C1)C=CC(=O)O
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.1870
- Inchikey
- AFDXODALSZRGIH-DAXSKMNVSA-N
- Inchi
- InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
- Isomeric Smiles
- COC1=CC=C(C=C1)/C=C/C(=O)O
- Cas Id
- 830-09-1
- Ob Score
- 31.0027
- Mol Logp
- 1.7930
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7180
- Polar Surface Area
- 46.5300
- Molecular Volume
- 138.5700
- Alogp
- 1.9110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-Mca
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(Z)-P-Methoxycinnamic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-p-Methoxycinnamic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(Z)-p-Methoxycinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(z)-p-methoxycinnamic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(z)-p-methoxycinnamic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-Mca
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-Methoxycinnamic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-mca
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-mca
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-methoxycinnamic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-methoxycinnamic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
PMCA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygala tenuifolia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DA XIAN YUAN ZHI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-Methoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-Methoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-(4-Methoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-(4-Methoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-(4-methoxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-(4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-(4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(4-methoxyphenyl)-, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-methoxyphenyl)-, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-methoxyphenyl)-, (2Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-methoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-methoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-cis-cinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-cis-cinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxycinnamic acid, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxycinnamic acid, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5676-64-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5676-64-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6F5Z52LO5A
Role
alias
Source
HERB_v2
Preferred
No
Name
6F5Z52LO5A
Role
alias
Source
itcmdb_public
Preferred
No
Name
830-09-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
830-09-1
Role
alias
Source
HERB_v2
Preferred
No
Name
943-89-5
Role
alias
Source
HERB_v2
Preferred
No
Name
943-89-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 227-137-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 227-137-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 227-137-0
Role
alias
Source
TCMBank
Preferred
No
Name
P-METHOXYCINNAMIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-METHOXYCINNAMIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6F5Z52LO5A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6F5Z52LO5A
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-2-Propenoic acid, 3-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
para-methoxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-methoxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-4-Methoxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-4-Methoxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
10.安神药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tranquillizing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.养心安神药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heart-nourishing tranquillizing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-P-Methoxycinnamic AcidP-Methoxycinnamic AcidPMCA远志Polygala tenuifoliaDA XIAN YUAN ZHI(2E)-3-(4-methoxyphenyl)prop-2-enoic acid(E)-3-(4-Methoxyphenyl)acrylic acid(E)-3-(4-methoxyphenyl)prop-2-enoic acid(Z)-3-(4-Methoxyphenyl)acrylic acid(Z)-3-(4-methoxyphenyl)prop-2-enoic acid2-Propenoic acid, 3-(4-methoxyphenyl)-, (2Z)-3-(4-methoxyphenyl)acrylic acid4-Methoxy-cis-cinnamic acid4-Methoxycinnamic acid4-Methoxycinnamic acid, (Z)-5676-64-26F5Z52LO5A830-09-1943-89-5EINECS 227-137-0UNII-6F5Z52LO5Acis-2-Propenoic acid, 3-(4-methoxyphenyl)-para-methoxycinnamic acidtrans-4-Methoxycinnamic acid10.安神药(9-9)tranquillizing medicinal2.养心安神药(6-6)heart-nourishing tranquillizing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
830-09-1
Herb
HBIN040281HBIN040329HBIN049064
Npass
NPC113122NPC114577NPC2518
Tcmid
138782437724974333413714337763
Tcmsp
MOL001660MOL004298
Sym Map
SMIT02464SMIT02681SMIT04040SMIT06242
Tcm Id
1542
Pub Chem
1550936699414
Tcmbank
TCMBANKIN014127TCMBANKIN031579TCMBANKIN061815
Etcm Ingredient
(Z)-p-Methoxycinnamic acid
Itcmdb Generated
ITX-INGREDIENT-26F5BD20D969ITX-INGREDIENT-49E387B0AA43
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9312
Jx
2.66748
Jy
2.77285
Bic
0.70294
Cic
0.76923
Phi
3.36909
Sic
0.79212
Log D
0.454
Sc 0
13
Sc 1
13
Sc 2
16
Type
Other ingredients
Alog P
1.911
Chi 0
9.68179
Chi 1
6.21954
Chi 2
5.26619
In Ch I
InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4-
Mol Wt
178.187
Pmi X
20.8685
Cas Id
830-09-1
Energy
14.9
Sc 3 C
3
Sc 3 P
17
Smiles
COC1=CC=C(C=C1)C=CC(=O)Oc1([H])c(OC([H])([H])[H])c([H])c([H])c(\C([H])=C([H])\C(O[H])=O)c1[H]
Zagreb
58
37 Flag
37
Chi 3 C
0.81649
Chi 3 P
3.69594
Chi V 0
7.22781
Chi V 1
3.77215
Chi V 2
2.44473
C Count
10
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
4.15224
Mol Log P
1.793
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
49.598
Chi 3 Ch
0
Dipole X
-1.07394
Dipole Y
1.96631
Dipole Z
0.00031
Iac Mean
1.42819
In Ch Ikey
AFDXODALSZRGIH-DAXSKMNVSA-NAFDXODALSZRGIH-QPJJXVBHSA-N
Is Chiral
0
Ob Score
31.0027344231.00360.72560.72534660.72534628
Suppress
01
Tcm Name
远志
Admet Bbb
-0.308
Chi V 3 C
0.21697
Chi V 3 P
1.53416
Es Sum D O
10.184
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
32.8485
Jurs Rasa
0.62683
Jurs Rncg
0.29589
Jurs Rncs
6.9115
Jurs Rpcg
0.68879
Jurs Rpcs
6.48807
Jurs Rpsa
0.37316
Jurs Sasa
353.716
Jurs Tasa
221.721
Jurs Tpsa
131.995
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
53.5179
Shadow Xz
35.7947
Shadow Yz
15.975
Shadow Nu
3.7734
Tcm Name2
Polygala tenuifolia
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/10.安神药(9-9)/2.养心安神药(6-6)/远志/Polygala tenuifolia/structure/PMCA.mol2
Chi V 3 Ch
0
Dipole Mag
2.24047
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
8.364
Es Sum Ss O
4.954
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.63657
Kappa 2 Am
4.54499
Kappa 3 Am
3.1895
Num Hdonors
1
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
7.138
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.593
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.628
Es Sum Dss C
-0.949
Es Sum S Ch3
1.585
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-156.63
Jurs Dpsa 3
49.3012
Jurs Fnsa 1
0.7214
Jurs Fnsa 2
-0.85173
Jurs Fnsa 3
-0.12242
Jurs Fpsa 1
0.27859
Jurs Fpsa 2
0.11434
Jurs Fpsa 3
0.01696
Jurs Pnsa 1
255.173
Jurs Pnsa 2
-301.269
Jurs Pnsa 3
-43.2997
Jurs Ppsa 1
98.5427
Jurs Ppsa 3
6.00146
Jurs Wnsa 1
90.2587
Jurs Wnsa 2
-106.564
Jurs Wnsa 3
-15.3158
Jurs Wpsa 1
34.8561
Jurs Wpsa 3
2.12281
Num Pi Bonds
0
Tcm Name En
DA XIAN YUAN ZHI
Level1 Name
10.安神药(9-9)
Level2 Name
2.养心安神药(6-6)
Admet Psa 2 D
47.046
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
1
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
1
Admet Alog P98
1.911
Admet Ext Ppb
0.155252
Drug Likeness
0.718
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
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.45517
Shadow Xyfrac
0.68734
Shadow Xzfrac
0.82051
Shadow Yzfrac
0.77419
Strain Energy
16.31
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
178.063
Molecular Sasa
361.945
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8302
Shadow Ylength
6.06863
Shadow Zlength
3.40016
Level1 Name En
tranquillizing medicinal
Level2 Name En
heart-nourishing tranquillizing medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)/C=C/C(=O)OCOC1=CC=C(C=C1)/C=C\C(=O)O
Molecular Savol
321.076
Molecule Weight
178.2
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.07277
Admet Solubility
-2.009
Canonical Smiles
COC1=CC=C(C=C1)C=CC(=O)O
Herb Alias Names
4-Methoxycinnamic acid943-89-5830-09-1P-METHOXYCINNAMIC ACID3-(4-methoxyphenyl)acrylic acid(E)-3-(4-Methoxyphenyl)acrylic acidtrans-4-Methoxycinnamic acid(E)-3-(4-methoxyphenyl)prop-2-enoic acid(2E)-3-(4-methoxyphenyl)prop-2-enoic acidpara-methoxycinnamic acid
Minimized Energy
-1.41
Molecular Weight
178.060
Molecular Volume
138.57
Molecular Weight
178.18178.185
Molecule Formula
C10H10O3
Num Macro Chains
0
Molecular Formula
C10H10O3
Molecular Formula
C10H10O3
Molecular Formula
C10H10O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2464.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.601
Admet Ext Hepatotoxic
-6.94372
Admet Unknown Alog P98
0
Molecular Surface Area
193.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
10.1296
Fda Maximum Daily Dose (Fdamdd)
0.044
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3732
Admet Ext Ppb Applicability#Mdpvalue
0.870925
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
9.1733
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.06592
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.371769
Quantitative Estimate Of Drug Likeness（Qed）
0.718