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
- 18698
- Core Entity Id
- 23961
- Source Entity Count
- 1
- Preferred Name
- Ethyl caffeate
- Name En
- Pubchem Id
- 5317238
- Smiles Canonical
- CCOC(=O)/C=C/c1ccc(O)c(O)c1
- Molecular Formula
- C11H12O4
- Molecular Weight
- 208.2130
- Inchikey
- WDKYDMULARNCIS-GQCTYLIASA-N
- Inchi
- InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
- Isomeric Smiles
- CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
- Cas Id
- 66648-50-8
- Ob Score
- 103.8508
- Mol Logp
- 1.6741
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4500
- Polar Surface Area
- 66.7600
- Molecular Volume
- 162.5800
- Alogp
- 2.0180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl Caffeate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl caffeate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl caffeate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl caffeate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
假百合;南川冠唇花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA BAI HE;NAN CHUAN GUAN CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hyacinth Falselily;Prain Microtoena
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-Ethyl Dihydroxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Ethyl Dihydroxycinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-ethyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-ethyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
102-37-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
102-37-4
Role
alias
Source
HERB_v2
Preferred
No
Name
66648-50-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
66648-50-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 3,4-dihydroxycinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 3,4-dihydroxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl trans-caffeate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl trans-caffeate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeic Acid Ethyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
caffeic acid ethyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假百合;南川冠唇花JIA BAI HE;NAN CHUAN GUAN CHUN HUAHyacinth Falselily;Prain Microtoena(E)-Ethyl Dihydroxycinnamate(E)-ethyl 3-(3,4-dihydroxyphenyl)acrylate102-37-466648-50-8Caffeic acid ethyl esterEthyl 3,4-dihydroxycinnamateEthyl 3-(3,4-dihydroxyphenyl)acrylateethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateethyl trans-caffeate蒲公英Taraxacum mongolicumDandelion2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
66648-50-8
Herb
HBIN025897HBIN019302
Npass
NPC95381
Tcmid
375037423
Tcmsp
MOL002902
Sym Map
SMIT05063SMIT22764
Pub Chem
5317238
Tcmbank
TCMBANKIN053588TCMBANKIN035742TCMBANKIN061249
Etcm Ingredient
caffeic acid ethyl ester
Itcmdb Generated
ITX-INGREDIENT-30CFBA5F1990ITX-INGREDIENT-A303D9A2E6C2ITX-INGREDIENT-A761DC9BE6D0ITX-INGREDIENT-A9BD72F6620A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37355
Jx
2.62645
Jy
2.75467
Bic
0.78056
Cic
0.53333
Phi
4.17449
Sic
0.86348
Log D
2.011
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
2.018
Chi 0
11.2591
Chi 1
7.13022
Chi 2
6.10484
In Ch I
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
Mol Wt
208.213
Pmi X
33.015
Cas Id
66648-50-8
Energy
14.68
Sc 3 C
4
Sc 3 P
21
Smiles
c1(c([H])c([H])c(O[H])c(O[H])c1[H])\C([H])=C([H])\C(=O)OC([H])([H])C([H])([H])[H]
Zagreb
68
37 Flag
37
Chi 3 C
0.9642
Chi 3 P
4.55596
Chi V 0
8.30478
Chi V 1
4.49996
Chi V 2
2.83353
C Count
11
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
4.57142
Mol Log P
1.674099999999999
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
56.04
Chi 3 Ch
0
Dipole X
5.56001
Dipole Y
-2.17579
Dipole Z
-0.00049
Iac Mean
1.45587
In Ch Ikey
WDKYDMULARNCIS-GQCTYLIASA-N
Is Chiral
0
Ob Score
103.8508367103.851
Suppress
0
Tcm Name
假百合;南川冠唇花
Admet Bbb
-0.604
Chi V 3 C
0.27343
Chi V 3 P
1.69793
Es Sum D O
10.947
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
2
Hbd Count
2
Iac Total
39.3087
Jurs Rasa
0.59887
Jurs Rncg
0.23782
Jurs Rncs
11.3138
Jurs Rpcg
0.51557
Jurs Rpcs
4.23384
Jurs Rpsa
0.40112
Jurs Sasa
394.429
Jurs Tasa
236.213
Jurs Tpsa
158.217
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
61.7662
Shadow Xz
40.5633
Shadow Yz
16.7525
Shadow Nu
4.23754
Tcm Name2
JIA BAI HE;NAN CHUAN GUAN CHUN HUA
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/2918.mol2
Reference
663, 4752
Chi V 3 Ch
0
Dipole Mag
5.97057
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
18.208
Es Sum Ss O
4.679
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.584
Kappa 2 Am
5.40549
Kappa 3 Am
3.63034
Num Hdonors
2
Num Chains
4
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
4.273
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.197
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.756
Es Sum Dss C
-0.44
Es Sum S Ch3
1.72
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-255.31
Jurs Dpsa 3
61.5484
Jurs Fnsa 1
0.82364
Jurs Fnsa 2
-1.2405
Jurs Fnsa 3
-0.1421
Jurs Fpsa 1
0.17635
Jurs Fpsa 2
0.09759
Jurs Fpsa 3
0.01395
Jurs Pnsa 1
324.87
Jurs Pnsa 2
-489.288
Jurs Pnsa 3
-56.0453
Jurs Ppsa 1
69.5595
Jurs Ppsa 3
5.50309
Jurs Wnsa 1
128.138
Jurs Wnsa 2
-192.99
Jurs Wnsa 3
-22.1059
Jurs Wpsa 1
27.4363
Jurs Wpsa 3
2.17058
Num Pi Bonds
0
Tcm Name En
Hyacinth Falselily;Prain Microtoena
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.323
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
4
Num H Donors
2
Admet Alog P98
2.018
Admet Ext Ppb
-0.750363
Drug Likeness
0.45
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.94328
Shadow Xyfrac
0.665
Shadow Xzfrac
0.828
Shadow Yzfrac
0.7643
Strain Energy
16.36
Es Count Ss Ch2
1
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
208.074
Molecular Sasa
396.36
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4081
Shadow Ylength
6.44641
Shadow Zlength
3.4001
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
Molecular Savol
350.72
Molecule Weight
208.23
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.642
Admet Solubility
-1.82
Canonical Smiles
CCOC(=O)C=CC1=CC(=C(C=C1)O)O
Herb Alias Names
102-37-466648-50-8Ethyl 3,4-dihydroxycinnamateEthyl 3-(3,4-dihydroxyphenyl)acrylateethyl trans-caffeateCaffeic acid ethyl esterethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(E)-ethyl 3-(3,4-dihydroxyphenyl)acrylate(E)-Ethyl Dihydroxycinnamate
Minimized Energy
-1.68
Molecular Weight
208.070
Molecular Volume
162.58
Molecular Weight
208.211
Num Macro Chains
0
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.118
Admet Ext Hepatotoxic
-8.0226
Admet Unknown Alog P98
0
Molecular Surface Area
221.75
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.304
Admet Ext Ppb Applicability#Md
11.5681
Fda Maximum Daily Dose (Fdamdd)
0.120
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5901
Admet Ext Ppb Applicability#Mdpvalue
0.221499
Molecular Fractional Polar Surface Area
0.301
Admet Ext Hepatotoxic Applicability#Md
8.83779
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006982
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.539579
Quantitative Estimate Of Drug Likeness（Qed）
0.450