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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17282
- Core Entity Id
- 22378
- Source Entity Count
- 1
- Preferred Name
- Dimethylcaffeic acid
- Name En
- Pubchem Id
- 717531
- Smiles Canonical
- COc1ccc(/C=C\C(=O)O)cc1OC
- Molecular Formula
- C11H12O4
- Molecular Weight
- 208.2130
- Inchikey
- HJBWJAPEBGSQPR-GQCTYLIASA-N
- Inchi
- InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
- Isomeric Smiles
- COC1=C(C=C(C=C1)/C=C/C(=O)O)OC
- Cas Id
- 14737-89-4
- Ob Score
- 45.8320
- Mol Logp
- 1.8016
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7660
- Polar Surface Area
- 55.7600
- Molecular Volume
- 166.3500
- Alogp
- 1.8940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caffeic Acid Dimethyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caffeic acid dimethyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caffeic acid dimethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dimethylcaffeic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dimethylcaffeic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dimethylcaffeic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
野升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kamchatka Bugbane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,4-dimethoxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,4-dimethoxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dimethoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-dimethoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
14737-89-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
14737-89-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2316-26-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2316-26-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-DIMETHOXYCINNAMIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-DIMETHOXYCINNAMIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dimethoxycinnamic acid, predominantly trans
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dimethoxycinnamic acid, predominantly trans
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dimethoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dimethoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dimethoxy Cinnamic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-dimethoxy cinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dimethoxycinnamicacid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3',4'-Dimethoxycinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxycinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxyphenyl-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS021439
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001672
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, 3,4-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
D133809_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006801
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 238-801-4
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001745
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000836
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003404
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005972
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001172
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002042
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000836
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000570053
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095522-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095522-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC4323
Role
alias
Source
TCMBank
Preferred
No
Name
NSC43569
Role
alias
Source
TCMBank
Preferred
No
Name
SBB005722
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066525.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112198
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000364
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505130
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM210567
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000705
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000412
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000256
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001551
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000142
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000356
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Caffeic Acid Dimethyl Ether野升麻YE SHENG MAKamchatka Bugbane(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid(E)-3,4-dimethoxycinnamic acid(E)-3-(3,4-dimethoxyphenyl)acrylic acid(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid14737-89-42316-26-93,4-DIMETHOXYCINNAMIC ACID3,4-Dimethoxycinnamic acid, predominantly trans3-(3,4-dimethoxyphenyl)acrylic acid3,4-Dimethoxy Cinnamic Acid3,4-dimethoxycinnamicacid(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid(E)-3',4'-Dimethoxycinnamic acid2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (E)-3,4-Dimethoxyphenyl-2-propenoic acid3-(3,4-dimethoxyphenyl)prop-2-enoic acidAIDS021439BSPBio_001672Cinnamic acid, 3,4-dimethoxy-D133809_ALDRICHDivK1c_006801EINECS 238-801-4InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4KBio1_001745KBio2_000836KBio2_003404KBio2_005972KBio3_001172KBioGR_002042KBioSS_000836MLS000570053NCGC00095522-01NCGC00095522-02NSC4323NSC43569SBB005722SDCCGMLS-0066525.P001SMR000112198SPBio_000364SPECTRUM1505130SPECTRUM210567SpecPlus_000705Spectrum2_000412Spectrum3_000256Spectrum4_001551Spectrum5_000142Spectrum_000356
Cross References
Trusted external identifiers retained for this final record.
Cas
14737-89-4
Herb
HBIN024059HBIN007432
Npass
NPC294941
Tcmid
4089040891
Tcmsp
MOL007687
Sym Map
SMIT09069SMIT20999
Pub Chem
717531
Tcmbank
TCMBANKIN055299TCMBANKIN061470
Etcm Ingredient
Caffeic acid dimethyl ether3,4-dimethoxycinnamicacid
Itcmdb Generated
ITX-INGREDIENT-0DEB880BE681ITX-INGREDIENT-57386885CF36ITX-INGREDIENT-7C907430E7D9ITX-INGREDIENT-92ED96781339
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24022
Jx
2.85551
Jy
3.01391
Bic
0.74971
Cic
0.66666
Phi
4.17449
Sic
0.82936
Log D
0.437
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
1.894
Chi 0
11.2591
Chi 1
7.16823
Chi 2
5.98693
In Ch I
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
Mol Wt
208.213
Pmi X
63.9329
Cas Id
14737-89-4
Energy
30.8
Sc 3 C
4
Sc 3 P
22
Smiles
C([H])(/C(O[H])=O)=C([H])/c1c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H]
Zagreb
68
Chi 3 C
0.9457
Chi 3 P
4.44947
Chi V 0
8.5587
Chi V 1
4.30119
Chi V 2
2.78599
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
4.16528
Mol Log P
1.8016
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
56.061
Chi 3 Ch
0
Dipole X
1.9174
Dipole Y
0.00413
Dipole Z
0.00028
Iac Mean
1.45587
In Ch Ikey
HJBWJAPEBGSQPR-GQCTYLIASA-N
Is Chiral
0
Ob Score
45.83245.83212566
Suppress
0
Tcm Name
野升麻
Admet Bbb
-0.454
Chi V 3 C
0.26678
Chi V 3 P
1.82595
Es Sum D O
10.307
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
0
Iac Total
39.3087
Jurs Rasa
0.69206
Jurs Rncg
0.23785
Jurs Rncs
2.49756
Jurs Rpcg
0.48041
Jurs Rpcs
4.64127
Jurs Rpsa
0.30793
Jurs Sasa
367.491
Jurs Tasa
254.327
Jurs Tpsa
113.164
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
62.2621
Shadow Xz
33.3864
Shadow Yz
22.7147
Shadow Nu
3.54537
Tcm Name2
YE SHENG MA
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/1067.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.91741
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
8.459
Es Sum Ss O
10.128
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.584
Kappa 2 Am
5.40549
Kappa 3 Am
3.28497
Num Hdonors
1
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
5.179
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.935
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.561
Es Sum Dss C
-0.982
Es Sum S Ch3
3.076
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-39.4987
Jurs Dpsa 3
46.5119
Jurs Fnsa 1
0.55374
Jurs Fnsa 2
-0.80687
Jurs Fnsa 3
-0.10148
Jurs Fpsa 1
0.44625
Jurs Fpsa 2
0.2626
Jurs Fpsa 3
0.02508
Jurs Pnsa 1
203.495
Jurs Pnsa 2
-296.515
Jurs Pnsa 3
-37.2925
Jurs Ppsa 1
163.996
Jurs Ppsa 3
9.21946
Jurs Wnsa 1
74.7827
Jurs Wnsa 2
-108.967
Jurs Wnsa 3
-13.7047
Jurs Wpsa 1
60.2672
Jurs Wpsa 3
3.38807
Num Pi Bonds
0
Tcm Name En
Kamchatka Bugbane
Admet Psa 2 D
55.976
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
2
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
4
Num H Donors
1
Admet Alog P98
1.894
Admet Ext Ppb
2.05029
Drug Likeness
0.766
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
2
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
12
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.24915
Shadow Xyfrac
0.62177
Shadow Xzfrac
0.8142
Shadow Yzfrac
0.80423
Strain Energy
20.73
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
208.074
Molecular Sasa
398.131
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0572
Shadow Ylength
8.30499
Shadow Zlength
3.40084
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)/C=C/C(=O)O)OC
Molecular Savol
351.894
Molecule Weight
208.23
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.90052
Admet Solubility
-2.147
Canonical Smiles
COC1=C(C=C(C=C1)C=CC(=O)O)OC
Herb Alias Names
3,4-DIMETHOXYCINNAMIC ACID2316-26-914737-89-4(E)-3-(3,4-dimethoxyphenyl)acrylic acid(E)-3,4-dimethoxycinnamic acid(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid3-(3,4-dimethoxyphenyl)acrylic acid3,4-Dimethoxycinnamic acid, predominantly trans(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Minimized Energy
10.07
Molecular Weight
208.070
Molecular Volume
166.35
Molecular Weight
208.211
Num Macro Chains
0
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Num Rotatable Bonds
4
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
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.698
Admet Ext Hepatotoxic
-7.48295
Admet Unknown Alog P98
0
Molecular Surface Area
229.18
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.228
Admet Ext Ppb Applicability#Md
10.0279
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7211
Admet Ext Ppb Applicability#Mdpvalue
0.897975
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
8.91794
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005327
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.498657
Quantitative Estimate Of Drug Likeness（Qed）
0.766