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Herb: 10Ingredient: 1Target: 7Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26342
- Core Entity Id
- 32471
- Source Entity Count
- 1
- Preferred Name
- Methyl-p-coumarate
- Name En
- Pubchem Id
- 5319562
- Smiles Canonical
- COC(=O)/C=C/c1ccc(O)cc1
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.1870
- Inchikey
- NITWSHWHQAQBAW-QPJJXVBHSA-N
- Inchi
- InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
- Isomeric Smiles
- COC(=O)/C=C/C1=CC=C(C=C1)O
- Cas Id
- 3943-97-3
- Ob Score
- 20.1350
- Mol Logp
- 1.5784
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5520
- Polar Surface Area
- 46.5300
- Molecular Volume
- 140.2800
- Alogp
- 1.9110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-P-Coumarate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-p-coumarate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl-p-coumarate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl-p-coumarate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
假百合
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA BAI HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hyacinth FaIseIiIy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-Methyl 3-(4-hydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Methyl 3-(4-hydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
19367-38-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
19367-38-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3943-97-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3943-97-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Coumaric acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Coumaric acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxycinnamic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxycinnamic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 4-hydroxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 4-hydroxycinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl p-coumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl p-coumarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl p-hydroxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl p-hydroxycinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3-(4-hydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 3-(4-hydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxycinnamic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxycinnamic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-P-Hydroxycinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-p-hydroxycinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山黄皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN HUANG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HoIIowed Wampee
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Methyl transphydroxycinnamat
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl-p-hydroxycinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
p-coumaric acid methylester
Role
alias
Source
TCMBank
Preferred
No
Name
trans-p-hydroxy cinnamic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假百合JIA BAI HEHyacinth FaIseIiIy(E)-Methyl 3-(4-hydroxyphenyl)acrylate19367-38-53943-97-34-Coumaric acid methyl ester4-Hydroxycinnamic acid methyl esterMethyl 4-hydroxycinnamateMethyl p-coumarateMethyl p-hydroxycinnamatemethyl 3-(4-hydroxyphenyl)acrylatep-Hydroxycinnamic acid methyl esterMethyl-P-Hydroxycinnamate山黄皮SHAN HUANG PIHoIIowed WampeeMethyl transphydroxycinnamatp-coumaric acid methylestertrans-p-hydroxy cinnamic acid methyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
3943-97-3
Herb
HBIN035362HBIN035384HBIN035447HBIN038998HBIN046815
Npass
NPC253746
Tcmid
25496316393505238611
Tcmsp
MOL001837
Sym Map
SMIT04191SMIT18880SMIT19370
Tcm Id
2015021143
Pub Chem
5319562
Tcmbank
TCMBANKIN006617TCMBANKIN014485TCMBANKIN061395
Itcmdb Generated
ITX-INGREDIENT-4D36F1D7FCCBITX-INGREDIENT-D47889747795
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9312
Jx
2.61065
Jy
2.718
Bic
0.70294
Cic
0.76923
Phi
3.36909
Sic
0.79212
Log D
1.909
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
5.21666
In Ch I
InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
Mol Wt
178.187
Pmi X
20.6197
Cas Id
3943-97-3
Energy
14.57
Sc 3 C
3
Sc 3 P
17
Smiles
O=C(\C([H])=C([H])\c1c([H])c([H])c(O[H])c([H])c1[H])OC([H])([H])[H]
Zagreb
58
Chi 3 C
0.78147
Chi 3 P
3.90006
Chi V 0
7.22781
Chi V 1
3.77215
Chi V 2
2.44802
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
4.15224
Mol Log P
1.5784
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.598
Chi 3 Ch
0
Dipole X
5.84817
Dipole Y
-1.30707
Dipole Z
-0.00074
Iac Mean
1.42819
In Ch Ikey
NITWSHWHQAQBAW-QPJJXVBHSA-N
Is Chiral
0
Ob Score
20.13520.13538788
Suppress
1
Tcm Name
假百合
Admet Bbb
-0.308
Chi V 3 C
0.21887
Chi V 3 P
1.50613
Es Sum D O
10.693
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
2
Hbd Count
1
Iac Total
32.8485
Jurs Rasa
0.66004
Jurs Rncg
0.30582
Jurs Rncs
16.1874
Jurs Rpcg
0.69006
Jurs Rpcs
5.83337
Jurs Rpsa
0.33995
Jurs Sasa
352.019
Jurs Tasa
232.348
Jurs Tpsa
119.671
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
53.5182
Shadow Xz
37.265
Shadow Yz
15.9712
Shadow Nu
3.91875
Tcm Name2
JIA BAI HE
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5569.mol2
Reference
663
Chi V 3 Ch
0
Dipole Mag
5.99245
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
8.964
Es Sum Ss O
4.42
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
6.511
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.04
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.942
Es Sum Dss C
-0.396
Es Sum S Ch3
1.322
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-152.036
Jurs Dpsa 3
47.4897
Jurs Fnsa 1
0.71594
Jurs Fnsa 2
-0.84494
Jurs Fnsa 3
-0.11758
Jurs Fpsa 1
0.28405
Jurs Fpsa 2
0.11733
Jurs Fpsa 3
0.01733
Jurs Pnsa 1
252.027
Jurs Pnsa 2
-297.434
Jurs Pnsa 3
-41.3885
Jurs Ppsa 1
99.9918
Jurs Ppsa 3
6.10117
Jurs Wnsa 1
88.7185
Jurs Wnsa 2
-104.703
Jurs Wnsa 3
-14.5696
Jurs Wpsa 1
35.1991
Jurs Wpsa 3
2.14773
Num Pi Bonds
0
Tcm Name En
Hyacinth FaIseIiIy
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
-2.45982
Drug Likeness
0.552
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.65039
Shadow Xyfrac
0.66201
Shadow Xzfrac
0.82255
Shadow Yzfrac
0.77419
Strain Energy
15.95
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
13.3242
Shadow Ylength
6.06726
Shadow Zlength
3.40012
Admet Bbb Level
2
Isomeric Smiles
COC(=O)/C=C/C1=CC=C(C=C1)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
-4.99224
Admet Solubility
-1.981
Canonical Smiles
COC(=O)C=CC1=CC=C(C=C1)O
Herb Alias Names
Methyl 4-hydroxycinnamate19367-38-5Methyl p-coumaratemethyl 3-(4-hydroxyphenyl)acrylate3943-97-3Methyl p-hydroxycinnamate4-Hydroxycinnamic acid methyl ester(E)-Methyl 3-(4-hydroxyphenyl)acrylate4-Coumaric acid methyl esterp-Hydroxycinnamic acid methyl ester
Minimized Energy
-1.38
Molecular Volume
140.28
Molecular Weight
178.185
Num Macro Chains
0
Molecular Formula
C10H10O3
Molecular Formula
C10H10O3
Num Rotatable Bonds
2
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
4191.0
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
-2.327
Admet Ext Hepatotoxic
-7.45699
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
4
Admet Ext Ppb#Prediction
0
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
11.7944
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4465
Admet Ext Ppb Applicability#Mdpvalue
0.145893
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
10.3318
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001098
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.041535