Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8151
- Core Entity Id
- 12232
- Source Entity Count
- 1
- Preferred Name
- Fraxin
- Name En
- Pubchem Id
- 5273568
- Smiles Canonical
- COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C16H18O10
- Molecular Weight
- 370.3100
- Inchikey
- CRSFLLTWRCYNNX-QBNNUVSCSA-N
- Inchi
- InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- 524-30-1
- Ob Score
- 36.7629
- Mol Logp
- -1.3141
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4090
- Polar Surface Area
- 155.1300
- Molecular Volume
- 273.7100
- Alogp
- -0.5310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-(Beta-D-Glucopyranosyloxy)-7-Hydroxy-6-Methoxy-2H-1-Benzopyran-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Fraxin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7,8-dihydroxy-6-methoxy-2h-1-benzopyran-2-one,9ci; 8-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7,8-dihydroxy-6-methoxy-2h-1-benzopyran-2-one,9ci; 8-o-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,8-dihydroxy-6-methoxy-2h-1-benzopyran-2-one,9ci; 8-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-(Beta-D-Glucopyranosyloxy)-7-Hydroxy-6-Methoxy-2H-1-Benzopyran-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-(beta-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-(beta-d-glucopyranosyloxy)-7-hydroxy-6-methoxy-2h-1-benzopyran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-(beta-d-glucopyranosyloxy)-7-hydroxy-6-methoxy-2h-1-benzopyran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fraxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fraxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fraxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fraxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fraxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fraxinl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fraxinl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fraxinl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
欧洲七叶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白蜡树苷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZHOU QI YE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Horsechestnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
524-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
524-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-hydroxy-6-methoxy-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxycoumarin 8-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
8-(beta-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(beta-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1OIBSZ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OIBSZ
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_000325
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-224553
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-355-5
Role
alias
Source
TCMBank
Preferred
No
Name
FRAXINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
FRAXINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Fraxetin-8-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Fraxetin-8-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fraxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fraxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Fraxoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Fraxoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000484
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00010093
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00010093
Role
alias
Source
HERB_v2
Preferred
No
Name
STOCK1N-14640
Role
alias
Source
TCMBank
Preferred
No
Name
V7M270Y072
Role
alias
Source
itcmdb_public
Preferred
No
Name
V7M270Y072
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC04027246
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4544768
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4544768
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8-(Beta-D-Glucopyranosyloxy)-7-Hydroxy-6-Methoxy-2H-1-Benzopyran-2-One7,8-dihydroxy-6-methoxy-2h-1-benzopyran-2-one,9ci; 8-o-beta-d-glucopyranosideFraxinl欧洲七叶树白蜡树苷OU ZHOU QI YE SHUHorsechestnut2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-524-30-17-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin7-hydroxy-6-methoxy-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one7-hydroxy-6-methoxy-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone7-hydroxy-6-methoxycoumarin 8-glucosideAC1OIBSZACon1_000325AIDS-224553EINECS 208-355-5FRAXINEFraxetin-8-O-glucosideFraxosideInChI=1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/sMEGxp0_000484MFCD00010093STOCK1N-14640V7M270Y072ZINC04027246ZINC4544768
Cross References
Trusted external identifiers retained for this final record.
Cas
524-30-1
Herb
HBIN012982HBIN013659HBIN026737HBIN026740
Npass
NPC213197
Tcmid
235157943
Tcmsp
MOL006710
Sym Map
SMIT01423SMIT01782SMIT08279
Tcm Id
11359190822116124679431243147477
Pub Chem
52735685909448
Tcmbank
TCMBANKIN004089TCMBANKIN004752TCMBANKIN010900TCMBANKIN051653TCMBANKIN061441
Etcm Ingredient
Fraxin
Itcmdb Generated
ITX-INGREDIENT-2A965F47E7D7ITX-INGREDIENT-36C8A6AD37AEITX-INGREDIENT-6DF14B39F7CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02698
Jx
1.86946
Jy
2.02538
Bic
0.7983
Cic
0.67345
Phi
5.4813
Sic
0.85672
Log D
-1.221
Sc 0
26
Sc 1
28
Sc 2
41
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
-0.531
Chi 0
19.0077
Chi 1
12.3666
Chi 2
11.2463
In Ch I
InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1
Mol Wt
370.3100000000001
Pmi X
266.984
Cas Id
524-30-1
Energy
47.05
Sc 3 C
11
Sc 3 P
57
Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)Oc1(O[H])c(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O2)c(OC(=O)C([H])=C3[H])c3c([H])c1OC([H])([H])[H]
Zagreb
138
Chi 3 C
1.9973
Chi 3 P
10.2596
Chi V 0
13.6032
Chi V 1
7.68002
Chi V 2
5.74446
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
4.07756
Mol Log P
-1.3141
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
83.906
Chi 3 Ch
0
Dipole X
-6.8378
Dipole Y
9.46549
Dipole Z
0.75008
Iac Mean
1.54402
In Ch Ikey
CRSFLLTWRCYNNX-QBNNUVSCSA-N
Is Chiral
0
Ob Score
36.7629236.7629200736.763
Suppress
0
Tcm Name
欧洲七叶树白蜡树苷
Chi V 3 C
0.75831
Chi V 3 P
4.10748
Es Sum D O
11.529
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
5
Iac Total
67.937
Jurs Rasa
0.47831
Jurs Rncg
0.11237
Jurs Rncs
4.59963
Jurs Rpcg
0.18127
Jurs Rpcs
1.79512
Jurs Rpsa
0.52168
Jurs Sasa
524.642
Jurs Tasa
250.946
Jurs Tpsa
273.696
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
94.4265
Shadow Xz
46.0873
Shadow Yz
39.6313
Shadow Nu
2.62779
Tcm Name2
OU ZHOU QI YE SHU
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/3137.mol2
Reference
2, 658, 660, 4304, 5507
Chi V 3 Ch
0
Dipole Mag
11.701
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
49.285
Es Sum Ss O
20.775
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.0433
Kappa 2 Am
7.48367
Kappa 3 Am
3.45325
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.41
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.648
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.583
Es Sum Dss C
-0.708
Es Sum S Ch3
1.303
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-97.6238
Jurs Dpsa 3
111.884
Jurs Fnsa 1
0.59303
Jurs Fnsa 2
-2.07681
Jurs Fnsa 3
-0.17981
Jurs Fpsa 1
0.40696
Jurs Fpsa 2
0.65225
Jurs Fpsa 3
0.03345
Jurs Pnsa 1
311.133
Jurs Pnsa 2
-1089.58
Jurs Pnsa 3
-94.3314
Jurs Ppsa 1
213.509
Jurs Ppsa 3
17.5526
Jurs Wnsa 1
163.233
Jurs Wnsa 2
-571.641
Jurs Wnsa 3
-49.4902
Jurs Wpsa 1
112.016
Jurs Wpsa 3
9.20885
Num Pi Bonds
0
Tcm Name En
Horsechestnut
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
-0.649
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.718
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
-0.531
Admet Ext Ppb
-18.0962
Drug Likeness
0.409
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.52023
Shadow Xyfrac
0.61645
Shadow Xzfrac
0.63607
Shadow Yzfrac
0.67989
Strain Energy
29.77
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
370.09
Molecular Sasa
527.843
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7986
Shadow Ylength
11.1008
Shadow Zlength
5.25099
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
466.167
Molecule Weight
370.34
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.07619
Admet Solubility
-1.794
Canonical Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
Minimized Energy
17.28
Molecular Weight
370.090
Molecular Volume
273.71
Molecular Weight
370.308370.31370.31 g/mol
Molecule Formula
C16H18O10
Num Macro Chains
0
Molecular Formula
C16H18O10
Molecular Formula
C16H18O10
Molecular Formula
C16H18O10
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.091
Admet Ext Hepatotoxic
-5.81807
Admet Unknown Alog P98
0
Molecular Surface Area
341.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
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
0.464
Admet Ext Ppb Applicability#Md
13.4211
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.4363
Admet Ext Ppb Applicability#Mdpvalue
0.001201
Molecular Fractional Polar Surface Area
0.454
Admet Ext Hepatotoxic Applicability#Md
11.0795
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004799
Quantitative Estimate Of Drug Likeness（Qed）
0.409