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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6112
- Core Entity Id
- 9977
- Source Entity Count
- 1
- Preferred Name
- P-hydroxyphenethyl trans-ferulate
- Name En
- Pubchem Id
- 20979927
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=C(C=C2)O)O
- Molecular Formula
- C18H18O5
- Molecular Weight
- 314.3370
- Inchikey
- JMSFLLZUCIXALN-WEVVVXLNSA-N
- Inchi
- InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- 5.0490
- Mol Logp
- 2.9055
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6330
- Polar Surface Area
- 75.9900
- Molecular Volume
- 246.2700
- Alogp
- 3.5570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-Hydroxyphenethyl Trans-Ferulate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4-Hydroxyphenyl)ethyl trans-ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4-hydroxyphenyl)ethyl trans-ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4-hydroxyphenyl)ethyl trans-ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-Hydroxyphenethyl Trans-Ferulate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-hydroxyphenethyl trans-ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-hydroxyphenethyl trans-ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
p-Hydroxyphenethyl trans-ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
雄蕊状直管草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIONG RUI ZHUANG ZHI GUAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Big-flowered Javatea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid 2-(4-hydroxyphenyl)ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 2-(4-hydroxyphenyl)ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-(4-hydroxyphenyl)ethyl ester, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3-methoxy-phenyl)acrylic acid 2-(4-hydroxyphenyl)ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 2-(4-hydroxyphenyl)ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenethyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenethyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
84873-15-4
Role
alias
Source
HERB_v2
Preferred
No
Name
84873-15-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
84873-15-4
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL481245
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL481245
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10348425
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10348425
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxyphenethylferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxyphenethylferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12298709
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12298709
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyphenethyltrans-ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyphenethyltrans-ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4-Hydroxyphenyl)ethyl trans-ferulate雄蕊状直管草XIONG RUI ZHUANG ZHI GUAN CAOBig-flowered Javatea(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid 2-(4-hydroxyphenyl)ethyl ester(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 2-(4-hydroxyphenyl)ethyl ester2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate2-(4-hydroxyphenyl)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-(4-hydroxyphenyl)ethyl ester, (2E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid 2-(4-hydroxyphenyl)ethyl ester3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 2-(4-hydroxyphenyl)ethyl ester4-Hydroxyphenethyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate84873-15-4CHEMBL481245DTXSID10348425HydroxyphenethylferulateInChI=1/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5SCHEMBL12298709p-Hydroxyphenethyltrans-ferulate
Cross References
Trusted external identifiers retained for this final record.
Cas
84873-15-4
Herb
HBIN010567HBIN039701
Npass
NPC213552
Tcmid
10618
Tcmsp
MOL011977
Sym Map
SMIT12798
Pub Chem
20979927637308
Tcmbank
TCMBANKIN037058TCMBANKIN038026
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58835
Jx
1.76561
Jy
1.85026
Bic
0.71767
Cic
0.9352
Phi
6.19452
Sic
0.79325
Log D
3.553
Sc 0
23
Sc 1
24
Sc 2
31
Type
Other ingredients
Alog P
3.557
Chi 0
16.6565
Chi 1
11.0797
Chi 2
9.56401
In Ch I
InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
Mol Wt
314.3369999999999
Pmi X
64.1085
Energy
28.26
Sc 3 C
6
Sc 3 P
36
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=C(C=C2)O)O
Zagreb
110
37 Flag
37
Chi 3 C
1.38796
Chi 3 P
7.50789
Chi V 0
12.7295
Chi V 1
7.08014
Chi V 2
4.84856
C Count
18
Kappa 1
19.3264
Kappa 2
10.0957
Kappa 3
6.79012
Mol Log P
2.905500000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.122
Chi 3 Ch
0
Dipole X
3.32662
Dipole Y
2.24475
Dipole Z
0.00032
Iac Mean
1.41299
In Ch Ikey
JMSFLLZUCIXALN-WEVVVXLNSA-N
Is Chiral
0
Ob Score
5.0495.0493677285.049368
Suppress
0
Tcm Name
雄蕊状直管草
Admet Bbb
-0.27
Chi V 3 C
0.46019
Chi V 3 P
3.18704
Es Sum D O
11.652
Es Sum T N
0
E Adj Equ
283.826
E Adj Mag
369.16
Hba Count
3
Hbd Count
2
Iac Total
57.9327
Jurs Rasa
0.6714
Jurs Rncg
0.177
Jurs Rncs
9.21739
Jurs Rpcg
0.42121
Jurs Rpcs
3.8659
Jurs Rpsa
0.32859
Jurs Sasa
552.909
Jurs Tasa
371.226
Jurs Tpsa
181.683
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
93.3463
Shadow Xz
55.6543
Shadow Yz
21.5958
Shadow Nu
5.72913
Tcm Name2
XIONG RUI ZHUANG ZHI GUAN CAO
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/羌活/宽叶羌活 Notopterygium forbesii/structure/p-hydroxyphenethyl trans-ferulate.mol2/TCM_database/2007_3d_all/10619.mol2
Reference
3053
Chi V 3 Ch
0
Dipole Mag
4.01314
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
18.681
Es Sum Ss O
10.106
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0503
Kappa 2 Am
8.35609
Kappa 3 Am
5.42874
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.523
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.282
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.91
Es Sum Dss C
-0.449
Es Sum S Ch3
1.458
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-296.408
Jurs Dpsa 3
74.8784
Jurs Fnsa 1
0.76804
Jurs Fnsa 2
-1.56607
Jurs Fnsa 3
-0.12029
Jurs Fpsa 1
0.23195
Jurs Fpsa 2
0.15712
Jurs Fpsa 3
0.01514
Jurs Pnsa 1
424.659
Jurs Pnsa 2
-865.891
Jurs Pnsa 3
-66.5055
Jurs Ppsa 1
128.25
Jurs Ppsa 3
8.37291
Jurs Wnsa 1
234.798
Jurs Wnsa 2
-478.759
Jurs Wnsa 3
-36.7715
Jurs Wpsa 1
70.9108
Jurs Wpsa 3
4.62945
Num Pi Bonds
0
Tcm Name En
Big-flowered Javatea
Admet Psa 2 D
76.791
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.833
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
2
Admet Alog P98
3.557
Admet Ext Ppb
0.225362
Drug Likeness
0.633
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
4.84086
Shadow Xyfrac
0.60357
Shadow Xzfrac
0.84013
Shadow Yzfrac
0.8
Strain Energy
31.06
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
314.115
Molecular Sasa
536.449
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4813
Shadow Ylength
7.9387
Shadow Zlength
3.40039
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=C(C=C2)O)O
Molecular Savol
474.304
Molecule Weight
314.36
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.19825
Admet Solubility
-3.433
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=C(C=C2)O)O
Herb Alias Names
p-Hydroxyphenethyl trans-ferulate84873-15-42-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCHEMBL4812454-Hydroxyphenethyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylateHydroxyphenethylferulatep-Hydroxyphenethyltrans-ferulate2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateSCHEMBL12298709DTXSID10348425
Minimized Energy
-2.8
Molecular Volume
246.27
Molecular Weight
314.3 g/mol314.33
Num Macro Chains
0
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.301
Admet Ext Hepatotoxic
-10.7857
Admet Unknown Alog P98
0
Molecular Surface Area
326.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.235
Admet Ext Ppb Applicability#Md
12.8055
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7654
Admet Ext Ppb Applicability#Mdpvalue
0.010669
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
10.7764
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012315