Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 832
- Core Entity Id
- 4118
- Source Entity Count
- 1
- Preferred Name
- Tyrosol
- Name En
- Pubchem Id
- 10393
- Smiles Canonical
- C1=CC(=CC=C1CCO)O
- Molecular Formula
- C8H10O2
- Molecular Weight
- 138.1660
- Inchikey
- YCCILVSKPBXVIP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
- Isomeric Smiles
- C1=CC(=CC=C1CCO)O
- Cas Id
- 501-94-0
- Ob Score
- 33.8119
- Mol Logp
- 0.9270
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6380
- Polar Surface Area
- 40.4600
- Molecular Volume
- 111.8100
- Alogp
- 1.3040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(4-Hydroxyphenyl)Ethanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(4-Hydroxyphenyl)Ethanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(4-hydroxyphenyl)ethanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(4-hydroxyphenyl)ethanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(4-hydroxyphenyl)ethanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tyrosol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tyrosol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tyrosol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tyrosol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
藏红花;狭叶红景天;圣地红景天;蒙自草胡椒;大车前;大花红景天;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA;XIA YE HONG JING TIAN;SHENG DI HONG JING TIAN;MENG ZI CAO HU JIAO;DA CHE QIAN;DA HUA HONG JING TIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Saffron Crocus Stigma;Kirilow Rhodiola;Integripetal Rhodiola;Mengzi Peperomia*;Rippleseed Plantain;Bigflower Rhodiola;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sargentodoxa cuneata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
188255_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-Hydroxyphenyl)ethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-Hydroxyphenyl)ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Hydroxyphenyl)ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(P-HYDROXYPHENYL)ETHANOL
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-Hydroxyethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-Hydroxyethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-hydroxyethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzeneethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybenzeneethanol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzeneethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenethyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenethyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenethyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenylethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenylethanol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenylethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
501-94-0
Role
alias
Source
TCMBank
Preferred
No
Name
501-94-0
Role
alias
Source
HERB_v2
Preferred
No
Name
501-94-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
56105_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
79058_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanol, 4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneethanol, 4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanol, 4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
C06044
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:1879
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-930-8
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 59876
Role
alias
Source
TCMBank
Preferred
No
Name
P-HYDROXYPHENETHYL ALCOHOL
Role
alias
Source
TCMBank
Preferred
No
Name
SB 01196
Role
alias
Source
TCMBank
Preferred
No
Name
Tyrosol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tyrosol
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00164581
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxyphenethyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyphenethyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Tyrosol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Tyrosol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxyphenylethanol
Role
alias
Source
TCMBank
Preferred
No
Name
p-hydroxyphenylethyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
tyrosol
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
P-Hydroxyphenylethyl Alcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
phenylpropanoid tyrosol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-(4-Hydroxyphenyl)Ethanol红藤藏红花;狭叶红景天;圣地红景天;蒙自草胡椒;大车前;大花红景天;ZANG HONG HUA;XIA YE HONG JING TIAN;SHENG DI HONG JING TIAN;MENG ZI CAO HU JIAO;DA CHE QIAN;DA HUA HONG JING TIANSaffron Crocus Stigma;Kirilow Rhodiola;Integripetal Rhodiola;Mengzi Peperomia*;Rippleseed Plantain;Bigflower Rhodiola;Sargentodoxa cuneata188255_ALDRICH2-(P-HYDROXYPHENYL)ETHANOL4-(2-Hydroxyethyl)phenol4-Hydroxybenzeneethanol4-Hydroxyphenethyl alcohol4-Hydroxyphenylethanol501-94-056105_FLUKA79058_FLUKABenzeneethanol, 4-hydroxy-C06044CHEBI:1879EINECS 207-930-8InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6HNSC 59876P-HYDROXYPHENETHYL ALCOHOLSB 01196ZINC00164581p-Tyrosolp-hydroxyphenylethanolp-hydroxyphenylethyl alcohol2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal山慈菇Cremastra appendiculataAsarum sagittarioidesphenylpropanoid tyrosol
Cross References
Trusted external identifiers retained for this final record.
Cas
501-94-0
Hit
C0467
Herb
HBIN004414HBIN010559HBIN039695HBIN039705HBIN039706HBIN047452
Npass
NPC300017NPC50934
Tcmid
221543244435205377993839139003
Tcmsp
MOL002930
Sym Map
SMIT05084SMIT18118SMIT20586SMIT25952
Tcm Id
117109055
Pub Chem
10393
Tcmbank
TCMBANKIN003325TCMBANKIN052595TCMBANKIN058255TCMBANKIN011131TCMBANKIN033881
Etcm Ingredient
2-(4-hydroxyphenyl)ethanol
Itcmdb Generated
ITX-INGREDIENT-53E61683E205ITX-INGREDIENT-B396A20F0D21ITX-INGREDIENT-DCC5B657F46FITX-INGREDIENT-ED90426CF41BITX-INGREDIENT-2C9A1E324845ITX-INGREDIENT-DDF9AE45FB58ITX-INGREDIENT-5A909CAB3B6C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.6456
Jy
2.70952
Bic
0.68152
Cic
0.8
Phi
2.42411
Sic
0.75917
Log D
1.303
Sc 0
10
Sc 1
10
Sc 2
12
Type
Blood ingredients
Alog P
1.304
Chi 0
7.39734
Chi 1
4.82569
Chi 2
3.91457
In Ch I
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
Mol Wt
138.166
Pmi X
14.231514.4248
Cas Id
501-94-0
Energy
13.5213.8
Sc 3 C
2
Sc 3 P
13
Smiles
C1=CC(=CC=C1CCO)OO([H])c1c([H])c([H])c(C([H])([H])C([H])([H])O[H])c([H])c1[H]c1([H])c([H])c(C([H])([H])C([H])([H])O[H])c([H])c([H])c1O[H]
Zagreb
44
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
2.83235
Chi V 0
5.61804
Chi V 1
3.21475
Chi V 2
2.14005
C Count
8
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.65088
Mol Log P
0.9269999999999994
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
39.322
Chi 3 Ch
0
Dipole X
0.237260.53125
Dipole Y
0.005430.47572
Dipole Z
-5e-050.00006
Iac Mean
1.36096
In Ch Ikey
YCCILVSKPBXVIP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.81193333.8119330233.812
Suppress
01
Tcm Name
红藤藏红花;狭叶红景天;圣地红景天;蒙自草胡椒;大车前;大花红景天;
Admet Bbb
-0.41
Chi V 3 C
0.19238
Chi V 3 P
1.33681
Es Sum D O
0
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
0
Hbd Count
2
Iac Total
27.2193
Jurs Rasa
0.633250.64131
Jurs Rncg
0.40273
Jurs Rncs
21.834522.1797
Jurs Rpcg
0.60202
Jurs Rpcs
3.925954.50757
Jurs Rpsa
0.358680.36674
Jurs Sasa
292.155297.523
Jurs Tasa
185.009190.806
Jurs Tpsa
106.718107.146
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
41.96242.1006
Shadow Xz
29.463829.4796
Shadow Yz
15.797815.9568
Shadow Nu
3.185713.18754
Tcm Name2
ZANG HONG HUA;XIA YE HONG JING TIAN;SHENG DI HONG JING TIAN;MENG ZI CAO HU JIAO;DA CHE QIAN;DA HUA HONG JING TIAN
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/tyrosol.mol2/TCM_database/2003_3d_all/8715.mol2
Reference
218, 516, 660, 4233, 4733
Chi V 3 Ch
0
Dipole Mag
0.531270.53161
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
17.388
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.2494
Kappa 2 Am
3.34387
Kappa 3 Am
2.12386
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
6.826
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.307
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
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
-219.214-223.133
Jurs Dpsa 3
47.747947.7741
Jurs Fnsa 1
0.874980.87516
Jurs Fnsa 2
-0.86029-0.86047
Jurs Fnsa 3
-0.15415-0.15693
Jurs Fpsa 1
0.124830.12501
Jurs Fpsa 2
0.014780.0148
Jurs Fpsa 3
0.006420.0065
Jurs Pnsa 1
255.685260.328
Jurs Pnsa 2
-251.39-255.956
Jurs Pnsa 3
-45.8475-45.8629
Jurs Ppsa 1
36.470537.195
Jurs Ppsa 3
1.900391.9112
Jurs Wnsa 1
74.699677.4537
Jurs Wnsa 2
-73.445-76.1528
Jurs Wnsa 3
-13.3946-13.6453
Jurs Wpsa 1
10.65511.0664
Jurs Wpsa 3
0.555210.56862
Num Pi Bonds
0
Tcm Name En
Saffron Crocus Stigma;Kirilow Rhodiola;Integripetal Rhodiola;Mengzi Peperomia*;Rippleseed Plantain;Bigflower Rhodiola;Sargentodoxa cuneata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
0.81
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
1.304
Admet Ext Ppb
-6.92522
Drug Likeness
0.638
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
0
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
10
Rad Of Gyration
1.789081.79413
Shadow Xyfrac
0.63870.64164
Shadow Xzfrac
0.8
Shadow Yzfrac
0.767020.77419
Strain Energy
14.4514.73
Es Count Ss Ch2
2
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
138.068
Molecular Sasa
316.481
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.831810.8379
Shadow Ylength
6.057496.06189
Shadow Zlength
3.400063.40013
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1CCO)O
Molecular Savol
277.677
Molecule Weight
138.18
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.20239
Admet Solubility
-0.693
Canonical Smiles
C1=CC(=CC=C1CCO)O
Herb Alias Names
Tyrosol501-94-04-(2-Hydroxyethyl)phenol4-Hydroxyphenethyl alcohol4-Hydroxyphenylethanol4-Hydroxybenzeneethanolp-Hydroxyphenethyl alcoholBenzeneethanol, 4-hydroxy-p-Tyrosol
Minimized Energy
-0.93
Molecular Weight
138.070
Molecular Volume
111.81112.5
Molecular Weight
138.16 g/mol138.164
Molecule Formula
C8H10O2
Num Macro Chains
0
Molecular Formula
C8H10O2
Molecular Formula
C8H10O2
Molecular Formula
C8H10O2
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
Link Ingredient Id
5084.0
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
-1.273
Admet Ext Hepatotoxic
-5.96397
Admet Unknown Alog P98
0
Molecular Surface Area
151.75
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
0.276
Admet Ext Ppb Applicability#Md
8.23574
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4868
Admet Ext Ppb Applicability#Mdpvalue
0.999942
Molecular Fractional Polar Surface Area
0.266
Admet Ext Hepatotoxic Applicability#Md
7.3654
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008613
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.98166
Quantitative Estimate Of Drug Likeness（Qed）
0.638