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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35481
- Core Entity Id
- 42627
- Source Entity Count
- 1
- Preferred Name
- Trans-4-methoxycinnamoyl alcohol
- Name En
- Pubchem Id
- 95641
- Smiles Canonical
- COC1=CC=C(C=C1)C=CCO
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- NYICIIFSBJOBKE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C=CCO
- Cas Id
- Ob Score
- 30.0103
- Mol Logp
- 1.7007
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7360
- Polar Surface Area
- 29.4600
- Molecular Volume
- 137.5400
- Alogp
- 1.6760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-4-Methoxycinnamyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-4-methoxycinnamoyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-4-methoxycinnamoyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trans-4-Methoxycinnamoyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-4-Methoxycinnamoyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-4-Methoxycinnamyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA LIANG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GaIanga GaIangaI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Galanga Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(4-Methoxyphenyl)-2-propen-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-methoxyphenyl)prop-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
17581-85-0
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 3-(4-methoxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 3-(4-methoxyphenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 3-(p-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Hydroxyanethole
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-Methoxyphenyl)-2-propen-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-methoxyphenyl)prop-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-06333 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxycinnamyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
53484-50-7
Role
alias
Source
TCMBank
Preferred
No
Name
7Z-0200
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS026730685
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS026730685
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1859288
Role
alias
Source
TCMBank
Preferred
No
Name
CID 95641
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 95641
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-182758
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-182758
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901025775
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901025775
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 26455
Role
alias
Source
TCMBank
Preferred
No
Name
NYICIIFSBJOBKE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NYICIIFSBJOBKE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01633876
Role
alias
Source
TCMBank
Preferred
No
Name
ghl.PD_Mitscher_leg0.196
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxycinnamyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-4-Methoxycinnamyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-4-methoxycinnamoyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
3'-hydroxyanethole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-3-(4-methoxyphenyl)prop-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-ol, 3-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans-4-Methoxycinnamyl Alcohol大良姜DA LIANG JIANGGaIanga GaIangaIGalanga Galangal(E)-3-(4-Methoxyphenyl)-2-propen-1-ol(E)-3-(4-methoxyphenyl)prop-2-en-1-ol17581-85-02-Propen-1-ol, 3-(4-methoxyphenyl)- (9CI)2-Propen-1-ol, 3-(4-methoxyphenyl)-, (E)-2-Propen-1-ol, 3-(p-methoxyphenyl)-3'-Hydroxyanethole3-(4-Methoxyphenyl)-2-propen-1-ol3-(4-methoxyphenyl)prop-2-en-1-ol4-06-00-06333 (Beilstein Handbook Reference)4-Methoxycinnamyl alcohol53484-50-77Z-0200AKOS026730685BRN 1859288CID 95641DB-182758DTXSID901025775NSC 26455NYICIIFSBJOBKE-UHFFFAOYSA-NZINC01633876ghl.PD_Mitscher_leg0.196p-Methoxycinnamyl alcohol(2E)-3-(4-methoxyphenyl)prop-2-en-1-ol2-Propen-1-ol, 3-(4-methoxyphenyl)-
Cross References
Trusted external identifiers retained for this final record.
Cas
17581-85-0
Herb
HBIN046694HBIN046695HBIN008695
Npass
NPC4718
Tcmid
1388931532
Tcmsp
MOL001658
Sym Map
SMIT19339SMIT04038
Pub Chem
956415314180
Tcmbank
TCMBANKIN023126TCMBANKIN034914TCMBANKIN061821
Etcm Ingredient
trans-4-Methoxycinnamoyl alcohol3'-Hydroxyanethole
Itcmdb Generated
ITX-INGREDIENT-11AB46D9AA86ITX-INGREDIENT-6EC409213E0DITX-INGREDIENT-AF59295F689DITX-INGREDIENT-E5EC6716FE98
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75162
Jx
2.64676
Jy
2.729
Bic
0.6879
Cic
0.83333
Phi
3.51119
Sic
0.76754
Log D
1.676
Sc 0
12
Sc 1
12
Sc 2
14
Type
Other ingredients
Alog P
1.676
Chi 0
8.81155
Chi 1
5.8637
Chi 2
4.43722
In Ch I
InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3
Mol Wt
164.204
Pmi X
16.9999
Energy
13.89
Sc 3 C
2
Sc 3 P
16
Smiles
COC1=CC=C(C=C1)C=CCOc1([H])c([H])c(\C([H])=C([H])\C([H])([H])O[H])c([H])c([H])c1OC([H])([H])[H]
Zagreb
52
Chi 3 C
0.40824
Chi 3 P
3.5096
Chi V 0
7.02666
Chi V 1
3.78022
Chi V 2
2.3581
Kappa 1
10.0833
Kappa 2
5.61224
Kappa 3
3.51562
Mol Log P
1.7007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.655
Chi 3 Ch
0
Dipole X
2.01038
Dipole Y
0.84803
Dipole Z
-0.0005
Iac Mean
1.32501
In Ch Ikey
NYICIIFSBJOBKE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.010277
Suppress
0
Tcm Name
大良姜
Admet Bbb
-0.107
Chi V 3 C
0.16426
Chi V 3 P
1.53151
Es Sum D O
0
Es Sum T N
0
E Adj Equ
102.337
E Adj Mag
134.606
Hba Count
1
Hbd Count
1
Iac Total
31.8003
Jurs Rasa
0.77286
Jurs Rncg
0.37363
Jurs Rncs
20.4972
Jurs Rpcg
0.41818
Jurs Rpcs
2.72708
Jurs Rpsa
0.22713
Jurs Sasa
346.256
Jurs Tasa
267.611
Jurs Tpsa
78.6453
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.0761
Shadow Xz
35.8021
Shadow Yz
16.1229
Shadow Nu
3.76327
Tcm Name2
DA LIANG JIANG
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/5376.mol2/TCM_database/2007_3d_all/13896.mol2
Reference
660, 12876601287
Chi V 3 Ch
0
Dipole Mag
2.18192
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
8.516
Es Sum Ss O
5
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.97191
Kappa 2 Am
4.69624
Kappa 3 Am
2.80637
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.642
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.903
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.556
Es Sum Dss C
0
Es Sum S Ch3
1.637
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-128.4
Jurs Dpsa 3
42.6454
Jurs Fnsa 1
0.68541
Jurs Fnsa 2
-0.71953
Jurs Fnsa 3
-0.10708
Jurs Fpsa 1
0.31458
Jurs Fpsa 2
0.05612
Jurs Fpsa 3
0.01608
Jurs Pnsa 1
237.328
Jurs Pnsa 2
-249.141
Jurs Pnsa 3
-37.0771
Jurs Ppsa 1
108.928
Jurs Ppsa 3
5.56829
Jurs Wnsa 1
82.1763
Jurs Wnsa 2
-86.2667
Jurs Wnsa 3
-12.8382
Jurs Wpsa 1
37.7171
Jurs Wpsa 3
1.92805
Num Pi Bonds
0
Tcm Name En
GaIanga GaIangaI Galanga Galangal
Admet Psa 2 D
29.745
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
0.075
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
2
Num H Donors
1
Admet Alog P98
1.676
Admet Ext Ppb
-0.690305
Drug Likeness
0.736
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
0
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
12
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.17022
Shadow Xyfrac
0.65171
Shadow Xzfrac
0.82291
Shadow Yzfrac
0.77419
Strain Energy
15.22
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
164.084
Molecular Sasa
361.351
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7956
Shadow Ylength
6.12493
Shadow Zlength
3.40011
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C=CCO
Molecular Savol
317.589
Molecule Weight
164.22
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.21254
Admet Solubility
-1.607
Canonical Smiles
COC1=CC=C(C=C1)C=CCO
Herb Alias Names
NYICIIFSBJOBKE-UHFFFAOYSA-NDTXSID901025775CID 95641AKOS026730685DB-182758
Minimized Energy
-1.33
Molecular Weight
164.080
Molecular Volume
137.54
Molecular Weight
164.2 g/mol164.201
Num Macro Chains
0
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.385
Admet Ext Hepatotoxic
-6.55058
Admet Unknown Alog P98
0
Molecular Surface Area
188.92
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
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
10.0742
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5645
Admet Ext Ppb Applicability#Mdpvalue
0.886187
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
10.6677
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.048016
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016891
Quantitative Estimate Of Drug Likeness（Qed）
0.736