ITCMDBv1
IngredientID 3393

3,4-dihydroxyphenylethyl alcohol glucoside

C14H20O8

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3393
Core Entity Id
6958
Source Entity Count
1
Preferred Name
3,4-dihydroxyphenylethyl alcohol glucoside
Name En
Pubchem Id
6915839
Smiles Canonical
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)O)O)O)O
Molecular Formula
C14H20O8
Molecular Weight
316.3060
Inchikey
PQQITYGQJLPDFC-DHGKCCLASA-N
Inchi
InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12-,13-,14-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
Cas Id
76873-99-9
Ob Score
15.8329
Mol Logp
-1.5432
Num H Donors
6
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.3590
Polar Surface Area
139.8400
Molecular Volume
244.9000
Alogp
-0.6850

Names

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

Name
3,4-Dihydroxyphenylethyl Alcohol Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dihydroxyphenylethyl alcohol glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-Dihydroxyphenylethyl alcohol glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dihydroxyphenylethyl alcohol glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydroxyphenylethyl alcohol glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxyphenethyl beta-D-allopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxyphenylethyl alcohol glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OCD0S
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3294556
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3294556
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3294556
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl) ethyl-O-beta-D-glucopyranosidel
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-Dihydroxyphenethyl glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-ethyl-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
小蓟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO JI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
假灰色九里香婆婆纳*;黄连;西藏胡黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA HUI SE JIU LI XIANG PO PO NA;HUANG LIAN;XI ZANG HU HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thyme Speedwell*;Chinese Goldthread;Figwortflower Picrorhiza
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-ethyl-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)ethyl b-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-ethyl-O-β-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
76873-99-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65791
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxytyrosol 1-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3294699
Role
alias
Source
HERB_v2
Preferred
No
Name
dopaol beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxytyrosol glucoside
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-methylol-tetrahydropyran-3,4,5-triol3,4-Dihydroxyphenethyl beta-D-allopyranosideAC1OCD0SSCHEMBL32945562-(3,4-dihydroxyphenyl) ethyl-O-beta-D-glucopyranosidel3,4-Dihydroxyphenethyl glucoside2-(3,4-dihydroxyphenyl)-ethyl-beta-D-glucopyranoside小蓟XIAO JI7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal假灰色九里香婆婆纳*;黄连;西藏胡黄连JIA HUI SE JIU LI XIANG PO PO NA;HUANG LIAN;XI ZANG HU HUANG LIANThyme Speedwell*;Chinese Goldthread;Figwortflower Picrorhiza2-(3,4-dihydroxyphenyl)-ethyl-o-beta-d-glucopyranoside2-(3,4-Dihydroxyphenyl)ethyl b-D-glucopyranoside2-(3,4-dihydroxyphenyl)-ethyl-O-β-D-glucopyranoside2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside76873-99-9CHEBI:65791Hydroxytyrosol 1-O-glucosideSCHEMBL3294699dopaol beta-D-glucosidehydroxytyrosol glucoside

Cross References

Trusted external identifiers retained for this final record.

Cas
76873-99-9
Herb
HBIN007421HBIN003885
Npass
NPC20820NPC266045
Tcmid
60804095740958
Tcmsp
MOL005198MOL007924
Sym Map
SMIT00926SMIT09273
Pub Chem
69158395316821
Tcmbank
TCMBANKIN006999TCMBANKIN006679TCMBANKIN002286TCMBANKIN033506TCMBANKIN054870TCMBANKIN058165
Etcm Ingredient
3,4-Dihydroxyphenylethyl alcohol glucoside2-(3,4-dihydroxyphenyl) ethyl-O-beta-D-glucopyranosidel2-(3,4-dihydroxyphenyl)-ethyl-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-58BDF8F4F504ITX-INGREDIENT-3BFA1F086FCCITX-INGREDIENT-90E213CDEE8DITX-INGREDIENT-4F982DAF876DITX-INGREDIENT-597481233433ITX-INGREDIENT-C08500D74ED1ITX-INGREDIENT-B63468D932C1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.66353
Jx
1.78567
Jy
1.91676
Bic
0.7794
Cic
0.79589
Phi
5.83984
Sic
0.82152
Log D
-0.69
Sc 0
22
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
-0.685
Chi 0
16.2756
Chi 1
10.4347
Chi 2
9.30601
In Ch I
InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12-,13-,14-/m1/s1
Mol Wt
316.306
Pmi X
124.353
Cas Id
76873-99-9
Energy
15.72
Sc 3 C
8
Sc 3 P
41
Smiles
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)O)O)O)O
Zagreb
110
37 Flag
37
Chi 3 C
1.58621
Chi 3 P
8.16977
Chi V 0
11.7399
Chi V 1
6.86698
Chi V 2
5.14113
C Count
14
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
4.52111
Mol Log P
-1.5432
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.43
Chi 3 Ch
0
Dipole X
-3.84493
Dipole Y
2.26139
Dipole Z
-0.06202
Iac Mean
1.4937
In Ch Ikey
PQQITYGQJLPDFC-DHGKCCLASA-N
Is Chiral
0
Ob Score
15.8328829115.83288291;8.59332030815.832883
Suppress
0
Tcm Name
红藤
Chi V 3 C
0.65693
Chi V 3 P
3.56112
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
2
Hbd Count
6
Iac Total
62.7358
Jurs Rasa
0.43641
Jurs Rncg
0.12617
Jurs Rncs
6.35412
Jurs Rpcg
0.18901
Jurs Rpcs
1.59779
Jurs Rpsa
0.56358
Jurs Sasa
510.267
Jurs Tasa
222.687
Jurs Tpsa
287.58
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
86.2465
Shadow Xz
49.3398
Shadow Yz
28.4971
Shadow Nu
3.68201
Tcm Name2
JIA HUI SE JIU LI XIANG PO PO NA;HUANG LIAN;XI ZANG HU HUANG LIAN
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/2-(3,4-dihydroxyphenyl) ethyl-O-beta-D-glucopyranosidel.mol2
Reference
2, 3846, 4289
Chi V 3 Ch
0
Dipole Mag
4.46107
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
56.68
Es Sum Ss O
10.511
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.257
Kappa 2 Am
7.44491
Kappa 3 Am
4.01634
Num Hdonors
6
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.329
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.225
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
-294.826
Jurs Dpsa 3
121.936
Jurs Fnsa 1
0.78889
Jurs Fnsa 2
-2.46033
Jurs Fnsa 3
-0.21812
Jurs Fpsa 1
0.2111
Jurs Fpsa 2
0.20799
Jurs Fpsa 3
0.02085
Jurs Pnsa 1
402.547
Jurs Pnsa 2
-1255.42
Jurs Pnsa 3
-111.297
Jurs Ppsa 1
107.721
Jurs Ppsa 3
10.6391
Jurs Wnsa 1
205.406
Jurs Wnsa 2
-640.602
Jurs Wnsa 3
-56.7913
Jurs Wpsa 1
54.9663
Jurs Wpsa 3
5.42878
Num Pi Bonds
0
Tcm Name En
Sargentodoxa cuneata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
142.753
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.05
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.532
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
6
Admet Alog P98
-0.685
Admet Ext Ppb
-21.1525
Drug Likeness
0.359
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
8
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.83283
Shadow Xyfrac
0.59961
Shadow Xzfrac
0.77118
Shadow Yzfrac
0.72948
Strain Energy
18.59
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
316.116
Molecular Sasa
490.365
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3484
Shadow Ylength
9.37145
Shadow Zlength
4.16847
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
Molecular Savol
427.816
Molecule Weight
316.34
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.01117
Admet Solubility
-0.296
Canonical Smiles
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)O)O)O)O
Herb Alias Names
SCHEMBL3294556
Minimized Energy
-2.87
Molecular Weight
316.120
Molecular Volume
244.9
Molecular Weight
316.3
Molecule Formula
C14H20O8
Num Macro Chains
0
Molecular Formula
C14H20O8
Molecular Formula
C14H20O8
Molecular Formula
C14H20O8
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
241.722
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.767
Admet Ext Hepatotoxic
-9.28807
Admet Unknown Alog P98
0
Molecular Surface Area
307.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
139.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.492
Admet Ext Ppb Applicability#Md
11.3988
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4931
Admet Ext Ppb Applicability#Mdpvalue
0.291006
Molecular Fractional Polar Surface Area
0.455
Admet Ext Hepatotoxic Applicability#Md
8.52701
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.692478
Quantitative Estimate Of Drug Likeness（Qed）
0.359