ITCMDBv1
IngredientID 3130

Hydroxytyrosol

C8H10O3

Back to Browse

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
Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3130
Core Entity Id
6666
Source Entity Count
1
Preferred Name
Hydroxytyrosol
Name En
Pubchem Id
82755
Smiles Canonical
C1=CC(=C(C=C1CCO)O)O
Molecular Formula
C8H10O3
Molecular Weight
154.1650
Inchikey
JUUBCHWRXWPFFH-UHFFFAOYSA-N
Inchi
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
Isomeric Smiles
C1=CC(=C(C=C1CCO)O)O
Cas Id
Ob Score
57.5692
Mol Logp
0.6326
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.5470
Polar Surface Area
60.6900
Molecular Volume
120.0400
Alogp
1.0620

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Hydroxytyrosol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4-dihydroxyphenethyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-dihydroxyphenethyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroxytyrosol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hydroxytyrosol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroxytyrosol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxytyrosol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
暴马子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO MA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Lilac
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-(2-hydroxyethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenediol, 4-(2-hydroxyethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenediol, 4-(2-hydroxyethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
10597-60-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
10597-60-1
Role
alias
Source
HERB_v2
Preferred
No
Name
10597-60-1
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)ethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxyphenethyl Alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxyphenethyl Alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxyphenylethanol
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxyphenylethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxyphenylethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxyphenethyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxytyrosol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxytyrosol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-hydroxyethyl)benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-hydroxyethyl)benzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-hydroxyethyl)benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-hydroxyethyl)pyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS470832
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxytyrosol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxytyrosol
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxytyrosol
Role
alias
Source
HERB_v2
Preferred
No
Name
ST5437419
Role
alias
Source
TCMBank
Preferred
No
Name
beta-3,4-Dihydroxyphenylethyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
dopet
Role
alias
Source
TCMBank
Preferred
No
Name
dopet
Role
alias
Source
HERB_v2
Preferred
No
Name
dopet
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxyphenethyl alchohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydroxyphenyl ethyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydroxy-phenylethanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sargentodoxa cuneata
Role
TCM_name_en
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
2-(3,4-dihydroxyphenyl) ethanol
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

3,4-dihydroxyphenethyl alcohol暴马子BAO MA ZIAmur Lilac1,2-Benzenediol, 4-(2-hydroxyethyl)-10597-60-12-(3,4-Dihydroxyphenyl)ethanol3,4-Dihydroxyphenylethanol3-Hydroxytyrosol4-(2-hydroxyethyl)benzene-1,2-diol4-(2-hydroxyethyl)pyrocatecholAIDS470832ST5437419beta-3,4-Dihydroxyphenylethyl alcoholdopet3,4-Dihydroxyphenethyl alchohol3,4-dihydroxyphenyl ethyl alcohol3,4-dihydroxy-phenylethanol红藤Sargentodoxa cuneata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal2-(3,4-dihydroxyphenyl) ethanol

Cross References

Trusted external identifiers retained for this final record.

Cas
10597-60-1
Herb
HBIN007117HBIN007410HBIN007413HBIN029771
Npass
NPC110764NPC12278
Tcmid
1081840662406636091
Tcmsp
MOL000141
Sym Map
SMIT02807SMIT20995
Tcm Id
106821565115652156531606916070160711674018298182991830020137229172291822919229203632
Pub Chem
82755
Tcmbank
TCMBANKIN054590TCMBANKIN058163TCMBANKIN004920TCMBANKIN004241TCMBANKIN014091TCMBANKIN039928
Etcm Ingredient
2-(3,4-dihydroxyphenyl) ethanol
Itcmdb Generated
ITX-INGREDIENT-1F71A7252FFCITX-INGREDIENT-146FEF64702FITX-INGREDIENT-9B7FD5D80556ITX-INGREDIENT-352284F8452BITX-INGREDIENT-D74552CA61AAITX-INGREDIENT-01FDAA8A030AITX-INGREDIENT-CE4277E12B7F

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.91397
Jx
2.78803
Jy
2.88971
Bic
0.76535
Cic
0.54545
Phi
2.5932
Sic
0.84232
Log D
1.059
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients,Metabolic ingredients
Alog P
1.062
Chi 0
8.26758
Chi 1
5.23638
Chi 2
4.42232
In Ch I
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
Mol Wt
154.165
Pmi X
24.4964
Energy
13.81
Sc 3 C
3
Sc 3 P
16
Smiles
C1=CC(=C(C=C1CCO)O)Oc1(O[H])c([H])c(C([H])([H])C([H])([H])O[H])c([H])c([H])c1O[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.67552
Chi 3 P
3.4037
Chi V 0
5.9879
Chi V 1
3.35502
Chi V 2
2.29667
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
0.6325999999999996
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
41.016
Chi 3 Ch
0
Dipole X
0.65885
Dipole Y
1.06737
Dipole Z
0.00005
Iac Mean
1.44116
In Ch Ikey
JUUBCHWRXWPFFH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.56917457.56917423
Suppress
0
Tcm Name
暴马子
Admet Bbb
-0.814
Chi V 3 C
0.24695
Chi V 3 P
1.4403
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
0
Hbd Count
3
Iac Total
30.2645
Jurs Rasa
0.51857
Jurs Rncg
0.31153
Jurs Rncs
16.9572
Jurs Rpcg
0.4062
Jurs Rpcs
3.04136
Jurs Rpsa
0.48142
Jurs Sasa
311.586
Jurs Tasa
161.581
Jurs Tpsa
150.005
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.4044
Shadow Xz
29.3421
Shadow Yz
16.7541
Shadow Nu
3.16287
Tcm Name2
BAO MA ZI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/4204.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.25434
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
26.43
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.199
Kappa 2 Am
3.47911
Kappa 3 Am
2.01189
Num Hdonors
3
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
0
Es Count T N
0
Es Sum Aa Ch
4.497
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.533
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
-222.221
Jurs Dpsa 3
61.8823
Jurs Fnsa 1
0.85659
Jurs Fnsa 2
-1.08874
Jurs Fnsa 3
-0.18941
Jurs Fpsa 1
0.1434
Jurs Fpsa 2
0.03584
Jurs Fpsa 3
0.0092
Jurs Pnsa 1
266.903
Jurs Pnsa 2
-339.235
Jurs Pnsa 3
-59.0156
Jurs Ppsa 1
44.6823
Jurs Ppsa 3
2.86675
Jurs Wnsa 1
83.1632
Jurs Wnsa 2
-105.701
Jurs Wnsa 3
-18.3884
Jurs Wpsa 1
13.9224
Jurs Wpsa 3
0.89324
Num Pi Bonds
0
Tcm Name En
Amur Lilac
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
62.446
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.539
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
3
Admet Alog P98
1.062
Admet Ext Ppb
-9.09066
Drug Likeness
0.547
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.87232
Shadow Xyfrac
0.65488
Shadow Xzfrac
0.80246
Shadow Yzfrac
0.7643
Strain Energy
14.89
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
154.063
Molecular Sasa
326.117
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.754
Shadow Ylength
6.44706
Shadow Zlength
3.40009
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1CCO)O)O
Molecular Savol
286.809
Molecule Weight
154.18
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.96898
Admet Solubility
-0.293
Canonical Smiles
C1=CC(=C(C=C1CCO)O)O
Herb Alias Names
10597-60-13,4-Dihydroxyphenylethanol4-(2-hydroxyethyl)benzene-1,2-diol2-(3,4-Dihydroxyphenyl)ethanol3,4-Dihydroxyphenethyl Alcoholdopet3-Hydroxytyrosol1,2-Benzenediol, 4-(2-hydroxyethyl)-3,4-Dihydroxyphenethylalcohol
Minimized Energy
-1.08
Molecular Weight
154.060
Molecular Volume
120.04
Molecular Weight
154.16 g/mol154.163
Num Macro Chains
0
Molecular Formula
C8H10O3
Molecular Formula
C8H10O3
Molecular Formula
C8H10O3
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
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.776
Admet Ext Hepatotoxic
-3.85224
Admet Unknown Alog P98
0
Molecular Surface Area
163.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.377
Admet Ext Ppb Applicability#Md
8.379
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.052
Admet Ext Ppb Applicability#Mdpvalue
0.999863
Molecular Fractional Polar Surface Area
0.372
Admet Ext Hepatotoxic Applicability#Md
7.46293
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002634
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.974472
Quantitative Estimate Of Drug Likeness（Qed）
0.547