Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34124
- Core Entity Id
- 41126
- Source Entity Count
- 1
- Preferred Name
- Styrone
- Name En
- Pubchem Id
- 5315892
- Smiles Canonical
- OC/C=C/c1ccccc1
- Molecular Formula
- C9H10O
- Molecular Weight
- 134.1780
- Inchikey
- OOCCDEMITAIZTP-QPJJXVBHSA-N
- Inchi
- InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/CO
- Cas Id
- 4510-34-3
- Ob Score
- 27.8740
- Mol Logp
- 1.6921
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6520
- Polar Surface Area
- 20.2300
- Molecular Volume
- 111.1300
- Alogp
- 1.6930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinnamyl Alcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Styrone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cinnamyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Styrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Styrone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Styrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Styrylcarbinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Styrylcarbinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Styrylcarbinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cinnamyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cinnamyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
通草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tetrapanax papyriferus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-phenylprop-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-cinnamyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-cinnamyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
104-54-1
Role
alias
Source
HERB_v2
Preferred
No
Name
104-54-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-PHENYL-2-PROPEN-1-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-PHENYL-2-PROPEN-1-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
3-phenylprop-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-phenylprop-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4407-36-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4407-36-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Styryl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Styryl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
cinnamic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cinnamic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
cinnamyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
cinnamyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-cinnamyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-cinnamyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Cinnamic alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cinnamicalcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
水仙花;桂枝;狼毒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI XIAN HUA;GUI ZHI;LANG DU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Narcissus FIower;Cassiabarktree Twig;Chinese SteIIera.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-dideuterio-3-phenylprop-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cinnamyl AlcoholStyrylcarbinol通草Tetrapanax papyriferus(E)-3-phenylprop-2-en-1-ol(E)-cinnamyl alcohol104-54-13-PHENYL-2-PROPEN-1-OL3-phenylprop-2-en-1-ol4407-36-7Styryl carbinolcinnamic alcoholtrans-cinnamyl alcohol4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinalCinnamicalcohol水仙花;桂枝;狼毒SHUI XIAN HUA;GUI ZHI;LANG DUChinese Narcissus FIower;Cassiabarktree Twig;Chinese SteIIera.1-dideuterio-3-phenylprop-2-en-1-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
104-54-14510-34-3
Herb
HBIN045031HBIN045033HBIN020663
Npass
NPC239931NPC78954NPC120454
Tcmid
2461733174332413381737967307833696
Tcmsp
MOL002225MOL009776
Sym Map
SMIT04513SMIT10860SMIT22964SMIT14677SMIT19140
Tcm Id
104247999
Pub Chem
531589210534709
Tcmbank
TCMBANKIN009148TCMBANKIN051220
Etcm Ingredient
cinnamyl alcoholCinnamic alcohol
Itcmdb Generated
ITX-INGREDIENT-04A809D21BABITX-INGREDIENT-4B0AA06CB9F5ITX-INGREDIENT-D1C4435FFA12ITX-INGREDIENT-57BE6655D371ITX-INGREDIENT-E7FD041715D4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
2.64901
Jy
2.67769
Bic
0.69508
Cic
0.67548
Phi
2.71018
Sic
0.79665
Log D
1.693
Sc 0
10
Sc 1
10
Sc 2
11
Type
Blood ingredientsOther ingredients
Alog P
1.693
Chi 0
7.2342
Chi 1
4.93185
Chi 2
3.64626
In Ch I
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
Mol Wt
134.178
Pmi X
14.7107
Cas Id
4510-34-3104-54-1
Energy
12.94
Sc 3 C
1
Sc 3 P
12
Smiles
C([H])([H])(O[H])\C([H])=C([H])\c1c([H])c([H])c([H])c([H])c1[H]
Zagreb
42
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.69067
Chi V 0
5.69577
Chi V 1
3.25716
Chi V 2
1.99562
C Count
9
Kappa 1
8.1
Kappa 2
4.76033
Kappa 3
3.11111
Mol Log P
1.6921
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
43.192
Chi 3 Ch
0
Dipole X
1.12916
Dipole Y
0.06088
Dipole Z
-0.0001
Iac Mean
1.23449
In Ch Ikey
OOCCDEMITAIZTP-QPJJXVBHSA-N
Is Chiral
0
Ob Score
27.87427.874045238.35238.35217514
Suppress
0
Tcm Name
通草
Admet Bbb
0.04
Chi V 3 C
0.09622
Chi V 3 P
1.21528
Es Sum D O
0
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
0
Hbd Count
1
Iac Total
24.69
Jurs Rasa
0.82005
Jurs Rncg
0.47325
Jurs Rncs
25.658
Jurs Rpcg
1
Jurs Rpcs
38.4027
Jurs Rpsa
0.17994
Jurs Sasa
301.297
Jurs Tasa
247.081
Jurs Tpsa
54.2159
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.8462
Shadow Xz
29.222
Shadow Yz
16.194
Shadow Nu
3.10753
Tcm Name2
SHUI XIAN HUA;GUI ZHI;LANG DU
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/通草/structure/cinnamyl alcohol.mol2
Reference
6, 660, 5508
Chi V 3 Ch
0
Dipole Mag
1.1308
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
8.44
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.0321
Kappa 2 Am
3.85402
Kappa 3 Am
2.37732
Num Hdonors
1
Num Chains
1
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
9.891
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.121
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.606
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
-224.492
Jurs Dpsa 3
35.7908
Jurs Fnsa 1
0.87254
Jurs Fnsa 2
-0.72302
Jurs Fnsa 3
-0.11094
Jurs Fpsa 1
0.12745
Jurs Fpsa 2
0.00785
Jurs Fpsa 3
0.00785
Jurs Pnsa 1
262.895
Jurs Pnsa 2
-217.841
Jurs Pnsa 3
-33.4234
Jurs Ppsa 1
38.4027
Jurs Ppsa 3
2.36737
Jurs Wnsa 1
79.2094
Jurs Wnsa 2
-65.635
Jurs Wnsa 3
-10.0704
Jurs Wpsa 1
11.5706
Jurs Wpsa 3
0.71328
Num Pi Bonds
0
Tcm Name En
Tetrapanax papyriferus
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.106
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
1
Num H Donors
1
Admet Alog P98
1.693
Admet Ext Ppb
-0.467942
Drug Likeness
0.652
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
2.04605
Shadow Xyfrac
0.65916
Shadow Xzfrac
0.81341
Shadow Yzfrac
0.77419
Strain Energy
13.94
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
134.073
Molecular Sasa
325.165
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5659
Shadow Ylength
6.15197
Shadow Zlength
3.40008
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)/C=C/CO
Molecular Savol
286.77
Molecule Weight
134.19
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.20839
Admet Solubility
-1.456
Canonical Smiles
C1=CC=C(C=C1)C=CCO
Herb Alias Names
cinnamyl alcohol104-54-13-phenylprop-2-en-1-ol3-PHENYL-2-PROPEN-1-OLcinnamic alcohol4407-36-7(E)-3-phenylprop-2-en-1-ol(E)-cinnamyl alcoholStyryl carbinoltrans-cinnamyl alcohol
Minimized Energy
-1
Molecular Weight
134.070
Molecular Volume
111.13
Molecular Weight
134.175
Molecule Formula
C9H10O
Num Macro Chains
0
Molecular Formula
C9H10O
Molecular Formula
C9H10O
Molecular Formula
C9H10O
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.212
Admet Ext Hepatotoxic
-7.18906
Admet Unknown Alog P98
0
Molecular Surface Area
153.52
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.16
Admet Ext Ppb Applicability#Md
9.72985
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9036
Admet Ext Ppb Applicability#Mdpvalue
0.953767
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
9.9252
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.026435
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.105473
Quantitative Estimate Of Drug Likeness（Qed）
0.652