Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9325
- Core Entity Id
- 13531
- Source Entity Count
- 1
- Preferred Name
- Tilianin
- Name En
- Pubchem Id
- 5321954
- Smiles Canonical
- COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1
- Molecular Formula
- C22H22O10
- Molecular Weight
- 446.4080
- Inchikey
- NLZCOTZRUWYPTP-MIUGBVLSSA-N
- Inchi
- InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=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
- Cas Id
- Ob Score
- 19.6617
- Mol Logp
- 0.3529
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3700
- Polar Surface Area
- 155.1300
- Molecular Volume
- 332.7000
- Alogp
- 0.7060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tilianin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tilianine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acacetin-7-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acacetin-7-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acacetin-7-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acacetin-7-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acacetin-7-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tilianin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tilianin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tilianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tilianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tilianin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tilianine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tilianine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tilianine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tilianine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tilianine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Florists Chrysanthemum Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wrinkled Gianthyssop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4-Methoxyphenyl)-5-hydroxy-7-(beta-D-galactopyranosyloxy)-4H-1-benzopyran-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
4291-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4291-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(.beta.-D-galactopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7-dihydroxy-4'-methoxyflavone-7-O-beta-D-galactopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-galactopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
80443-15-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
A-D-Galactopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NUJTQ
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACACETIN-7-GLUCOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
AK587013
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS030556308
Role
alias
Source
SymMap_v2
Preferred
No
Name
Acacetin 7-O-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Acacetin 7-O-b-D-Galactopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Acacetin 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Acacetin 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acacetin 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Acacetin-7-O-beta-D-galactopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:65361
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL487994
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK1D7313
Role
alias
Source
SymMap_v2
Preferred
No
Name
Moldavosid
Role
alias
Source
HERB_v2
Preferred
No
Name
Moldavosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moldavoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moldavoside
Role
alias
Source
HERB_v2
Preferred
No
Name
NLZCOTZRUWYPTP-WHCFWRGISA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL4801909
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tilianin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tilianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tilianine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tilianine
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC45495510
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
TilianineAcacetin-7-glucosideAcacetin-7-o-beta-d-glucopyranoside菊花藿香HUO XIANGJU HUAFlorists Chrysanthemum FlowerWrinkled Gianthyssop2-(4-Methoxyphenyl)-5-hydroxy-7-(beta-D-galactopyranosyloxy)-4H-1-benzopyran-4-one4291-60-54H-1-Benzopyran-4-one, 7-(.beta.-D-galactopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-5,7-dihydroxy-4'-methoxyflavone-7-O-beta-D-galactopyranoside5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-galactopyranoside5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one7-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one80443-15-8A-D-GalactopyranosideAC1NUJTQAK587013AKOS030556308Acacetin 7-O-Acacetin 7-O-b-D-GalactopyranosideAcacetin 7-O-glucosideAcacetin 7-glucosideAcacetin-7-O-beta-D-galactopyranosideCHEBI:65361CHEMBL487994CTK1D7313MoldavosidMoldavosideNLZCOTZRUWYPTP-WHCFWRGISA-NSCHEMBL4801909ZINC45495510
Cross References
Trusted external identifiers retained for this final record.
Cas
4291-60-5
Hit
C0448
Herb
HBIN014296HBIN014305HBIN046420HBIN046421
Npass
NPC95090
Tcmid
2137536102
Tcmsp
MOL011811MOL011878
Sym Map
SMIT00824SMIT12663
Tcm Id
21446
Pub Chem
5321954
Tcmbank
TCMBANKIN015926TCMBANKIN040362
Etcm Ingredient
Acacetin-7-glucosideTilianinTilianine
Itcmdb Generated
ITX-INGREDIENT-22344C33535FITX-INGREDIENT-22F31F4DB039ITX-INGREDIENT-694592FA0336ITX-INGREDIENT-6EA04F6362F1ITX-INGREDIENT-D03B6A5CE78A
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.20281
Jx
1.51977
Jy
1.61868
Bic
0.77453
Cic
0.79718
Phi
6.48855
Sic
0.84056
Log D
0.688
Sc 0
32
Sc 1
35
Sc 2
51
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
0.706
Chi 0
22.9908
Chi 1
15.3161
Chi 2
14.0271
In Ch I
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Mol Wt
446.4080000000001
Pmi X
208.33
Energy
41.07
Sc 3 C
13
Sc 3 P
70
Smiles
c1([H])c([H])c(OC([H])([H])[H])c([H])c([H])c1C2=C([H])C(=O)c(c(O[H])c([H])c(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c4[H])c4O2
Zagreb
172
Chi 3 C
2.40144
Chi 3 P
12.5269
Chi V 0
16.9126
Chi V 1
9.7454
Chi V 2
7.33406
Kappa 1
25.1037
Kappa 2
10.7266
Kappa 3
5.32653
Mol Log P
0.3528999999999994
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
109.328
Chi 3 Ch
0
Dipole X
4.78438
Dipole Y
-4.86738
Dipole Z
-0.96958
Iac Mean
1.5061
In Ch Ikey
NLZCOTZRUWYPTP-MIUGBVLSSA-N
Is Chiral
0
Ob Score
19.6616517719.662
Suppress
0
Tcm Name
菊花藿香
Chi V 3 C
0.93322
Chi V 3 P
5.25859
Es Sum D O
12.592
Es Sum T N
0
E Adj Equ
506.637
E Adj Mag
680.587
Hba Count
5
Hbd Count
5
Iac Total
81.3297
Jurs Rasa
0.54282
Jurs Rncg
0.10703
Jurs Rncs
4.47266
Jurs Rpcg
0.12763
Jurs Rpcs
0.89398
Jurs Rpsa
0.45717
Jurs Sasa
639.824
Jurs Tasa
347.315
Jurs Tpsa
292.509
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
113.289
Shadow Xz
74.4874
Shadow Yz
35.8553
Shadow Nu
3.23378
Tcm Name2
HUO XIANGJU HUA
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/8436.mol2/TCM_database/2007_3d_all/21391.mol2
Reference
22, 660, 1521
Chi V 3 Ch
0
Dipole Mag
6.8936
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
49.624
Es Sum Ss O
21.761
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6757
Kappa 2 Am
9.15667
Kappa 3 Am
4.39493
Num Hdonors
5
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
9.275
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.729
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.251
Es Sum Dss C
-0.233
Es Sum S Ch3
1.532
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-167.881
Jurs Dpsa 3
124.771
Jurs Fnsa 1
0.63119
Jurs Fnsa 2
-2.32079
Jurs Fnsa 3
-0.1706
Jurs Fpsa 1
0.3688
Jurs Fpsa 2
0.55851
Jurs Fpsa 3
0.02441
Jurs Pnsa 1
403.853
Jurs Pnsa 2
-1484.89
Jurs Pnsa 3
-109.15
Jurs Ppsa 1
235.971
Jurs Ppsa 3
15.6212
Jurs Wnsa 1
258.394
Jurs Wnsa 2
-950.069
Jurs Wnsa 3
-69.8369
Jurs Wpsa 1
150.98
Jurs Wpsa 3
9.99478
Num Pi Bonds
0
Tcm Name En
Florists Chrysanthemum FlowerWrinkled Gianthyssop
Admet Psa 2 D
157.098
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
5
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.618
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.419
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
0.706
Admet Ext Ppb
-13.2674
Drug Likeness
0.37
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
1
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
4.33568
Shadow Xyfrac
0.58394
Shadow Xzfrac
0.58578
Shadow Yzfrac
0.59765
Strain Energy
39.95
Es Count Ss Ch2
1
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
446.121
Molecular Sasa
624.21
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.2781
Shadow Ylength
9.56721
Shadow Zlength
6.27071
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=C(C=C1)C2=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
Molecular Savol
551.455
Molecule Weight
446.44
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.7591
Admet Solubility
-2.79
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
Tilianin4291-60-5MoldavosideAcacetin 7-glucoside5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneMoldavosidAcacetin 7-O-glucosideTilianine
Minimized Energy
1.12
Molecular Weight
446.120
Molecular Volume
332.7
Molecular Weight
446.404
Molecule Formula
C22H22O10
Num Macro Chains
0
Molecular Formula
C22H22O10
Molecular Formula
C22H22O10
Molecular Formula
C22H22O10
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.844
Admet Ext Hepatotoxic
-1.2332
Admet Unknown Alog P98
0
Molecular Surface Area
414.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
155.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.392
Admet Ext Ppb Applicability#Md
13.4903
Fda Maximum Daily Dose (Fdamdd)
0.0210.0220.061
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.401
Admet Ext Ppb Applicability#Mdpvalue
0.000914
Molecular Fractional Polar Surface Area
0.374
Admet Ext Hepatotoxic Applicability#Md
11.6585
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000116
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000622
Quantitative Estimate Of Drug Likeness（Qed）
0.370