ITCMDBv1
IngredientID 25115

Luteolin-7-o-glucoside

C21H20O11

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25115
Core Entity Id
31110
Source Entity Count
1
Preferred Name
Luteolin-7-o-glucoside
Name En
Pubchem Id
5280637
Smiles Canonical
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@H]3C[C@H](O)[C@H](O)[C@@H](CO)O3)cc(O)c12
Molecular Formula
C21H20O11
Molecular Weight
448.3800
Inchikey
PEFNSGRTCBGNAN-JFHUYLGKSA-N
Inchi
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id
26811-41-6
Ob Score
2.6820
Mol Logp
-0.2445
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.2610
Polar Surface Area
166.1400
Molecular Volume
318.6400
Alogp
1.0040

Names

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

Name
Luteolin 7-O-Glycoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Luteolin 7-O-Glycoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Luteolin 7-o-glycoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Luteolin 7-o-glycoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Luteolin-7-O-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Luteolin-7-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Luteolin-7-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
luteolin 7-O-glycoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
luteolin 7-O-glycoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
luteolin-7-O-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Mentha haplocalyx Briq
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5373-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5373-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Glucoluteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Glucoluteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinaroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinaroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cynaroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cynaroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucoluteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucoluteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteoloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteoloside
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
luteolin 7-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半边莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lobelia chinensis
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
luteolin-7-O-b-d-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Brucea javanica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
斩龙剑;药用蒲公英;黄花蒿;大车前;葎草;仙鹤草;荆芥;虎杖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHAN LONG JIAN; YAO YONG PU GONG YING; HUANG HUA HAO; DA CHE QIAN; LV CAO; XIANHE CAO; JING JIE; HU ZHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Veronicastrum ; Officinal Dandel ion ; Sweet Wormwood; Rippleseed Plantain ; Japanese Hop ;Japanese Argimonia ; FineIeaf Schizonepeta ; Japanese Fleeceflower
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Luteolin 7-O-Glycoside薄荷Mentha haplocalyx Briq5373-11-57-GlucoluteolinCinarosideCynarosideGlucoluteolinLuteolin 7-O-glucosideLuteolin 7-glucosideLuteoloside1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing金银花Lonicera confuseluteolin 7-O-beta-D-glucoside半边莲Lobelia chinensis2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalluteolin-7-O-b-d-glucoside鸦胆子Brucea javanica蒲公英Taraxacum mongolicumDandelion斩龙剑;药用蒲公英;黄花蒿;大车前;葎草;仙鹤草;荆芥;虎杖ZHAN LONG JIAN; YAO YONG PU GONG YING; HUANG HUA HAO; DA CHE QIAN; LV CAO; XIANHE CAO; JING JIE; HU ZHANGSiberian Veronicastrum ; Officinal Dandel ion ; Sweet Wormwood; Rippleseed Plantain ; Japanese Hop ;Japanese Argimonia ; FineIeaf Schizonepeta ; Japanese Fleeceflower

Cross References

Trusted external identifiers retained for this final record.

Cas
26811-41-65373-11-5
Herb
HBIN033853HBIN033856
Npass
NPC189142
Tcmid
2318224023242063317734631353933565335756361563619036743728237356384903881040255
Tcmsp
MOL000009MOL009269MOL011762
Sym Map
SMIT00004SMIT00822SMIT01335SMIT10429
Tcm Id
108331981522784285028535682
Pub Chem
528063799733644
Tcmbank
TCMBANKIN016178TCMBANKIN033263TCMBANKIN055070TCMBANKIN015033TCMBANKIN017974TCMBANKIN035777TCMBANKIN056403
Etcm Ingredient
luteolin 7-O-glycosideluteolin 7-O-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-C115B698F59BITX-INGREDIENT-CCEFF99C2A4DITX-INGREDIENT-0FE055B400F2ITX-INGREDIENT-ACB8FA624FD2ITX-INGREDIENT-E4C38CAF5D4AITX-INGREDIENT-3074FB648C06ITX-INGREDIENT-2F22621153C6ITX-INGREDIENT-7FC70A2DDD12

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.30049
Jx
1.52201
Jy
1.61694
Bic
0.79752
Cic
0.65369
Phi
5.99058
Sic
0.86805
Log D
0.502
Sc 0
31
Sc 1
34
Sc 2
50
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
1.004
Chi 0
22.2837
Chi 1
14.7613
Chi 2
13.9665
In Ch I
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19-,20+,21+/m1/s1
Mol Wt
448.3800000000001
Pmi X
180.777
Cas Id
26811-41-612687985373/11/5
Energy
35.44
Sc 3 C
13
Sc 3 P
67
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c(OC(c3c([H])c([H])c(O[H])c(O[H])c3[H])=C([H])C4=O)c4c(O[H])c2[H])C([H])([H])[C@]1([H])O[H]
Zagreb
168
37 Flag
37
Chi 3 C
2.55698
Chi 3 P
11.9585
Chi V 0
16.004
Chi V 1
9.38854
Chi V 2
7.19209
C Count
21
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
5.23947
Mol Log P
-0.2444999999999991
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.743
Chi 3 Ch
0
Dipole X
2.30037
Dipole Y
-0.1875
Dipole Z
1.68984
Iac Mean
1.51759
In Ch Ikey
PEFNSGRTCBGNAN-JFHUYLGKSA-NPEFNSGRTCBGNAN-QNDFHXLGSA-N
Is Chiral
0
Ob Score
2.6822.6822299032.682237.2926773597.292677359;24.08574034
Suppress
0
Tcm Name
薄荷
Chi V 3 C
0.94004
Chi V 3 P
5.02643
Es Sum D O
12.521
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.48917
Jurs Rncg
0.10922
Jurs Rncs
4.14273
Jurs Rpcg
0.13397
Jurs Rpcs
0.97078
Jurs Rpsa
0.51082
Jurs Sasa
613.727
Jurs Tasa
300.217
Jurs Tpsa
313.51
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
112.329
Shadow Xz
66.3964
Shadow Yz
31.4433
Shadow Nu
3.57188
Tcm Name2
Lonicera confuse
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/薄荷/Structure/luteolin-7-O-glucoside.mol2
Reference
2,4,440,475,658,660
Chi V 3 Ch
0
Dipole Mag
2.86049
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
58.478
Es Sum Ss O
16.735
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.55331
Kappa 3 Am
4.29466
Num Hdonors
7
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.423
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.859
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.141
Es Sum Dss C
-0.461
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
-193.954
Jurs Dpsa 3
128.715
Jurs Fnsa 1
0.65801
Jurs Fnsa 2
-2.37097
Jurs Fnsa 3
-0.18738
Jurs Fpsa 1
0.34198
Jurs Fpsa 2
0.49337
Jurs Fpsa 3
0.02234
Jurs Pnsa 1
403.84
Jurs Pnsa 2
-1455.12
Jurs Pnsa 3
-114.998
Jurs Ppsa 1
209.886
Jurs Ppsa 3
13.7165
Jurs Wnsa 1
247.848
Jurs Wnsa 2
-893.049
Jurs Wnsa 3
-70.5774
Jurs Wpsa 1
128.813
Jurs Wpsa 3
8.4182
Num Pi Bonds
0
Tcm Name En
Mentha haplocalyx Briq
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
168.984
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.62
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.529
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
1.005
Admet Ext Ppb
-10.4464
Drug Likeness
0.261
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
11
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
4.02741
Shadow Xyfrac
0.64944
Shadow Xzfrac
0.61363
Shadow Yzfrac
0.64935
Strain Energy
37.31
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
432.106
Molecular Sasa
602.068
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.6592
Shadow Ylength
8.79794
Shadow Zlength
5.50387
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)OC1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Molecular Savol
533.633
Molecule Weight
448.41
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.05813
Admet Solubility
-3.307
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
CynarosideLuteoloside5373-11-5Luteolin 7-glucosideCinarosideLuteolin-7-glucosideLuteolin 7-O-glucosideGlucoluteolin7-Glucoluteolin
Minimized Energy
-1.87
Molecular Weight
448.100
Molecular Volume
318.64
Molecular Weight
432.377448.41
Molecule Formula
C21H20O11
Num Macro Chains
0
Molecular Formula
C21H20O11
Molecular Formula
C21H20O10
Molecular Formula
C21H20O11
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-1.847
Admet Ext Hepatotoxic
1.40681
Admet Unknown Alog P98
0
Molecular Surface Area
391.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.456
Admet Ext Ppb Applicability#Md
13.419
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6508
Admet Ext Ppb Applicability#Mdpvalue
0.001211
Molecular Fractional Polar Surface Area
0.424
Admet Ext Hepatotoxic Applicability#Md
12.1992
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.261