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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2104
- Core Entity Id
- 5527
- Source Entity Count
- 1
- Preferred Name
- 2-methoxycinnamic acid
- Name En
- Pubchem Id
- 734154
- Smiles Canonical
- COc1ccccc1/C=C/C(=O)O
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.1870
- Inchikey
- FEGVSPGUHMGGBO-VOTSOKGWSA-N
- Inchi
- InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
- Isomeric Smiles
- COC1=CC=CC=C1/C=C/C(=O)O
- Cas Id
- 1011-54-7
- Ob Score
- 31.7910
- 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
- 139.2500
- Alogp
- 1.9110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methoxycinnamic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methoxycinnamic Acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methoxycinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methoxycinnamic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methoxycinnamic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
肉桂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cinnamomum cassia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(2-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-(2-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2-Methoxyphenyl)-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(2-Methoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2-Methoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(2-methoxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(2-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(2-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-o-Methoxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-o-Methoxycinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-o-Methoxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1011-54-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1011-54-7
Role
alias
Source
TCMBank
Preferred
No
Name
1011-54-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxycinnamic acid, predominantly trans
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(2-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(2-methoxyphenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-Methoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-Methoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-methoxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6099-03-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6099-03-2
Role
alias
Source
TCMBank
Preferred
No
Name
6099-03-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
65400_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-11206
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-021426
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, o-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006799
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 213-785-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 228-047-4
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001743
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000838
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003406
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005974
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001174
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002044
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000838
Role
alias
Source
TCMBank
Preferred
No
Name
M13408_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 638141
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8135
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000526
Role
alias
Source
TCMBank
Preferred
No
Name
ST5202196
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000703
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000453
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000257
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001552
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000358
Role
alias
Source
TCMBank
Preferred
No
Name
o-Methoxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Methoxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Methoxycinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2-Methoxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Methoxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
肉桂Cinnamomum cassia(2E)-3-(2-methoxyphenyl)prop-2-enoic acid(E)-3-(2-Methoxyphenyl)-2-propenoic acid(E)-3-(2-Methoxyphenyl)acrylic acid(E)-3-(2-methoxyphenyl)prop-2-enoic acid(E)-o-Methoxycinnamic acid1011-54-72-Methoxycinnamic acid, predominantly trans2-Propenoic acid, 3-(2-methoxyphenyl)-2-Propenoic acid, 3-(2-methoxyphenyl)-, (E)-3-(2-Methoxyphenyl)acrylic acid3-(2-methoxyphenyl)prop-2-enoic acid6099-03-265400_FLUKAAI3-11206AIDS-021426Cinnamic acid, o-methoxy-DivK1c_006799EINECS 213-785-1EINECS 228-047-4KBio1_001743KBio2_000838KBio2_003406KBio2_005974KBio3_001174KBioGR_002044KBioSS_000838M13408_ALDRICHNSC 638141NSC8135SPBio_000526ST5202196SpecPlus_000703Spectrum2_000453Spectrum3_000257Spectrum4_001552Spectrum_000358o-Methoxycinnamic acidtrans-2-Methoxycinnamic acid17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1011-54-7
Herb
HBIN005907
Npass
NPC227255
Tcmsp
MOL010545
Sym Map
SMIT11575
Pub Chem
734154
Tcmbank
TCMBANKIN049667
Etcm Ingredient
2-Methoxycinnamic Acid
Itcmdb Generated
ITX-INGREDIENT-21D77DC3A67E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
2.83853
Jy
2.959
Bic
0.77672
Cic
0.46153
Phi
3.36909
Sic
0.87527
Log D
0.459
Sc 0
13
Sc 1
13
Sc 2
16
Type
Other ingredients
Alog P
1.911
Chi 0
9.68179
Chi 1
6.23638
Chi 2
5.18406
In Ch I
InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
Mol Wt
178.187
Pmi X
52.3482
Cas Id
1011-54-7
Energy
13.98
Sc 3 C
3
Sc 3 P
18
Smiles
C(O[H])(=O)\C([H])=C([H])\c1c([H])c([H])c([H])c([H])c1OC([H])([H])[H]
Zagreb
58
37 Flag
37
Chi 3 C
0.74158
Chi 3 P
3.70568
Chi V 0
7.22781
Chi V 1
3.77813
Chi V 2
2.41352
C Count
10
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
3.7037
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
1.18741
Dipole Y
-0.53196
Dipole Z
-0.00013
Iac Mean
1.42819
In Ch Ikey
FEGVSPGUHMGGBO-VOTSOKGWSA-N
Is Chiral
0
Ob Score
31.79131.79142531.79142537
Suppress
0
Tcm Name
肉桂
Admet Bbb
-0.308
Chi V 3 C
0.19496
Chi V 3 P
1.54439
Es Sum D O
10.244
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
0.64486
Jurs Rncg
0.29314
Jurs Rncs
5.0883
Jurs Rpcg
0.66885
Jurs Rpcs
6.46183
Jurs Rpsa
0.35513
Jurs Sasa
352.441
Jurs Tasa
227.276
Jurs Tpsa
125.165
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
54.0939
Shadow Xz
29.2902
Shadow Yz
22.475
Shadow Nu
3.13305
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/17.温里药(11-13)/肉桂/3D/2-Methoxycinnamic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.30113
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
8.41
Es Sum Ss O
5.033
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.63657
Kappa 2 Am
4.54499
Kappa 3 Am
2.81571
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
7.222
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.423
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.582
Es Sum Dss C
-0.967
Es Sum S Ch3
1.549
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-140.381
Jurs Dpsa 3
48.3972
Jurs Fnsa 1
0.69915
Jurs Fnsa 2
-0.83171
Jurs Fnsa 3
-0.11966
Jurs Fpsa 1
0.30084
Jurs Fpsa 2
0.12715
Jurs Fpsa 3
0.01766
Jurs Pnsa 1
246.411
Jurs Pnsa 2
-293.127
Jurs Pnsa 3
-42.1725
Jurs Ppsa 1
106.03
Jurs Ppsa 3
6.22468
Jurs Wnsa 1
86.8452
Jurs Wnsa 2
-103.31
Jurs Wnsa 3
-14.8633
Jurs Wpsa 1
37.3693
Jurs Wpsa 3
2.19383
Num Pi Bonds
0
Tcm Name En
Cinnamomum cassia
Level1 Name
17.温里药(11-13)
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
-0.769634
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
2.34993
Shadow Xyfrac
0.61375
Shadow Xzfrac
0.80864
Shadow Yzfrac
0.79894
Strain Energy
15.62
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
10.6529
Shadow Ylength
8.27342
Shadow Zlength
3.40015
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=CC=C1/C=C/C(=O)O
Molecular Savol
321.076
Molecule Weight
178.2
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.12625
Admet Solubility
-2.016
Canonical Smiles
COC1=CC=CC=C1C=CC(=O)O
Herb Alias Names
1011-54-76099-03-2trans-2-Methoxycinnamic acid3-(2-Methoxyphenyl)acrylic acido-Methoxycinnamic acid(E)-3-(2-Methoxyphenyl)acrylic acid(E)-3-(2-methoxyphenyl)prop-2-enoic acid(E)-o-Methoxycinnamic acid(2E)-3-(2-methoxyphenyl)prop-2-enoic acid
Minimized Energy
-1.64
Molecular Weight
178.060
Molecular Volume
139.25
Molecular Weight
178.185
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
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
-2.559
Admet Ext Hepatotoxic
-7.1495
Admet Unknown Alog P98
0
Molecular Surface Area
193.78
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
10.5723
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0162
Admet Ext Ppb Applicability#Mdpvalue
0.702826
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
9.43219
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002847
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.2578
Quantitative Estimate Of Drug Likeness（Qed）
0.718