Relationship Network
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35537
- Core Entity Id
- 42691
- Source Entity Count
- 1
- Preferred Name
- Trans-p-coumaryl alcohol
- Name En
- Pubchem Id
- 5280535
- Smiles Canonical
- C1=CC(=CC=C1C=CCO)O
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.1770
- Inchikey
- PTNLHDGQWUGONS-OWOJBTEDSA-N
- Inchi
- InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/CO)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3977
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6690
- Polar Surface Area
- 40.4600
- Molecular Volume
- 122.4500
- Alogp
- 1.4510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-P-Coumaryl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-p-coumaryl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-p-coumaryl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-p-coumaryl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-p-coumaryl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-p-coumaryl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20649-40-5
Role
alias
Source
HERB_v2
Preferred
No
Name
20649-40-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3690-05-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3690-05-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Coumaryl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Coumaryl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxycinnamyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxycinnamyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-3-hydroxyprop-1-enyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-3-hydroxyprop-1-enyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paracoumaryl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Paracoumaryl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Coumaric alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Coumaric alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Coumaryl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Coumaryl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-p-coumaryl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-p-coumaryl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
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.
(e)-p-coumaryl alcohol20649-40-53690-05-94-Coumaryl alcohol4-Hydroxycinnamyl alcohol4-[(E)-3-hydroxyprop-1-enyl]phenolParacoumaryl alcoholp-Coumaric alcoholp-Coumaryl alcohol高良姜Alpinia officinarum17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046806
Npass
NPC104216
Tcmid
3317637945
Sym Map
SMIT27249
Tcm Id
20807
Pub Chem
5280535
Tcmbank
TCMBANKIN019605TCMBANKIN058209TCMBANKIN013996
Etcm Ingredient
(E)-p-coumaryl alcohol
Itcmdb Generated
ITX-INGREDIENT-96C7E7DB1683ITX-INGREDIENT-8A0E1D62E336ITX-INGREDIENT-9AB59AD8BEC0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
2.691
Jy
2.74924
Bic
0.69931
Cic
0.72727
Phi
2.83471
Sic
0.78977
Log D
1.45
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
1.451
Chi 0
8.10444
Chi 1
5.32569
Chi 2
4.26812
In Ch I
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
Mol Wt
150.177
Pmi X
16.6113
Energy
13.33
Sc 3 C
2
Sc 3 P
14
Smiles
C1=CC(=CC=C1C=CCO)O
Zagreb
48
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
3.10135
Chi V 0
6.06563
Chi V 1
3.39145
Chi V 2
2.17647
C Count
9
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
3.2653
Mol Log P
1.397699999999999
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
44.886
Chi 3 Ch
0
Dipole X
0.39037
Dipole Y
-0.33208
Dipole Z
-0.0003
Iac Mean
1.35666
In Ch Ikey
PTNLHDGQWUGONS-OWOJBTEDSA-N
Is Chiral
0
Suppress
0
Tcm Name
高良姜
Admet Bbb
-0.364
Chi V 3 C
0.17076
Chi V 3 P
1.30879
Es Sum D O
0
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
0
Hbd Count
2
Iac Total
28.4901
Jurs Rasa
0.66716
Jurs Rncg
0.36936
Jurs Rncs
20.2629
Jurs Rpcg
0.53674
Jurs Rpcs
3.62988
Jurs Rpsa
0.33283
Jurs Sasa
322.56
Jurs Tasa
215.2
Jurs Tpsa
107.36
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.2798
Shadow Xz
32.2313
Shadow Yz
16.0896
Shadow Nu
3.44289
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/(E)-p-coumaryl alcohol.mol2
Chi V 3 Ch
0
Dipole Mag
0.51251
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
17.354
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.98121
Kappa 2 Am
3.9069
Kappa 3 Am
2.53371
Num Hdonors
2
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
6.774
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.225
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.436
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-231.263
Jurs Dpsa 3
50.9546
Jurs Fnsa 1
0.85848
Jurs Fnsa 2
-0.91164
Jurs Fnsa 3
-0.14906
Jurs Fpsa 1
0.14151
Jurs Fpsa 2
0.0188
Jurs Fpsa 3
0.00891
Jurs Pnsa 1
276.912
Jurs Pnsa 2
-294.057
Jurs Pnsa 3
-48.0778
Jurs Ppsa 1
45.6484
Jurs Ppsa 3
2.87674
Jurs Wnsa 1
89.3208
Jurs Wnsa 2
-94.851
Jurs Wnsa 3
-15.508
Jurs Wpsa 1
14.7244
Jurs Wpsa 3
0.92792
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.042
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
2
Admet Alog P98
1.451
Admet Ext Ppb
-4.85003
Drug Likeness
0.669
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
0
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
11
Rad Of Gyration
2.13292
Shadow Xyfrac
0.6468
Shadow Xzfrac
0.80979
Shadow Yzfrac
0.77419
Strain Energy
14.41
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
150.068
Molecular Sasa
334.801
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7061
Shadow Ylength
6.11232
Shadow Zlength
3.40008
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1/C=C/CO)O
Molecular Savol
295.903
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.85883
Admet Solubility
-0.889
Canonical Smiles
C1=CC(=CC=C1C=CCO)O
Herb Alias Names
p-Coumaryl alcohol3690-05-94-Coumaryl alcohol4-Hydroxycinnamyl alcohol20649-40-5Paracoumaryl alcohol4-[(E)-3-hydroxyprop-1-enyl]phenol(e)-p-coumaryl alcoholp-Coumaric alcohol
Minimized Energy
-1.08
Molecular Weight
150.070
Molecular Volume
122.45
Molecular Weight
150.17 g/mol
Num Macro Chains
0
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.801
Admet Ext Hepatotoxic
-6.11976
Admet Unknown Alog P98
0
Molecular Surface Area
164.85
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.261
Admet Ext Ppb Applicability#Md
10.0259
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9585
Admet Ext Ppb Applicability#Mdpvalue
0.898456
Molecular Fractional Polar Surface Area
0.245
Admet Ext Hepatotoxic Applicability#Md
9.58855
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.023901
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.199706
Quantitative Estimate Of Drug Likeness（Qed）
0.669