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
Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22617
- Core Entity Id
- 28324
- Source Entity Count
- 1
- Preferred Name
- Isofraxidin glucoside
- Name En
- Pubchem Id
- 5318566
- Smiles Canonical
- COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C17H20O10
- Molecular Weight
- 384.3370
- Inchikey
- IKUQEFGEUOOPGY-QSDFBURQSA-N
- Inchi
- InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0111
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4730
- Polar Surface Area
- 144.1400
- Molecular Volume
- 290.8600
- Alogp
- -0.3050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isofraxidin Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isofraxidin glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isofraxidin glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isofraxidin glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isofraxidin glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6,8-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6,8-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
483-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
483-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-Dimethoxy-7-(beta-D-glucopyranosyloxy)coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-Dimethoxy-7-(beta-D-glucopyranosyloxy)coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-dimethoxy-7-[(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
6,8-dimethoxy-7-[(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-(beta-D-Glucopyranosyloxy)-6,8-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-6,8-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Calycanthoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Calycanthoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOFRAXIDIN-7-GLUCOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOFRAXIDIN-7-GLUCOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Isofraxidin 7-O-beta-D-Glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isofraxidin 7-O-beta-D-Glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Isofraxidin beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isofraxidin beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
X9UV2YMM9C
Role
alias
Source
itcmdb_public
Preferred
No
Name
X9UV2YMM9C
Role
alias
Source
HERB_v2
Preferred
No
Name
Eleutheroside B1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eleutheroside b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eleutheroside b1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16845-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-dimethoxy-7-[(2R,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-(alpha-D-Glucopyranosyloxy)-6,8-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AZA7PP6D4R
Role
alias
Source
HERB_v2
Preferred
No
Name
ELEUTHEROSIDE B1(RG)
Role
alias
Source
HERB_v2
Preferred
No
Name
Eleutheroside-B1
Role
alias
Source
HERB_v2
Preferred
No
Name
Isofraxidin 7-o-alpha-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Isofraxidin alpha-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AZA7PP6D4R
Role
alias
Source
HERB_v2
Preferred
No
Name
刺五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyprickle Acanthopanax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6,8-dimethoxy-483-91-06,8-Dimethoxy-7-(beta-D-glucopyranosyloxy)coumarin6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one7-(beta-D-Glucopyranosyloxy)-6,8-dimethoxy-2H-1-benzopyran-2-oneCalycanthosideISOFRAXIDIN-7-GLUCOSIDEIsofraxidin 7-O-beta-D-GlucosideIsofraxidin beta-D-glucosideX9UV2YMM9CEleutheroside B116845-16-26,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one7-(alpha-D-Glucopyranosyloxy)-6,8-dimethoxy-2H-1-benzopyran-2-oneAZA7PP6D4RELEUTHEROSIDE B1(RG)Eleutheroside-B1Isofraxidin 7-o-alpha-D-glucopyranosideIsofraxidin alpha-D-glucopyranosideUNII-AZA7PP6D4R刺五加CI WU JIAManyprickle Acanthopanax
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030749HBIN024986
Npass
NPC306470NPC59474
Tcmid
114266753
Sym Map
SMIT24676SMIT23726
Tcm Id
224964650
Pub Chem
53185661230227612302278
Tcmbank
TCMBANKIN004816TCMBANKIN033949TCMBANKIN057870
Etcm Ingredient
Isofraxidin glucosideEleutheroside B1
Itcmdb Generated
ITX-INGREDIENT-175A4D6157FCITX-INGREDIENT-BB7F7622A068ITX-INGREDIENT-209DF696301AITX-INGREDIENT-71AC776B0181ITX-INGREDIENT-7CDFEFA6F1F0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82823
Jx
1.875
Jy
2.03704
Bic
0.75248
Cic
0.92664
Phi
6.00772
Sic
0.80511
Log D
-0.305
Sc 0
27
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
-0.305
Chi 0
19.7148
Chi 1
12.9046
Chi 2
11.4593
In Ch I
InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1
Mol Wt
384.337
Pmi X
260.446
Energy
47.5
Sc 3 C
11
Sc 3 P
59
Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O
Zagreb
142
Chi 3 C
1.94094
Chi 3 P
10.4676
Chi V 0
14.5642
Chi V 1
8.06878
Chi V 2
5.9291
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.30221
Mol Log P
-1.0111
Sc 3 Ch
0
Version
v2
Alog P Mr
88.675
Chi 3 Ch
0
Dipole X
11.0051
Dipole Y
9.11558
Dipole Z
0.07291
Iac Mean
1.53023
In Ch Ikey
IKUQEFGEUOOPGY-QSDFBURQSA-N
Is Chiral
0
Suppress
0
Tcm Name
刺五加
Chi V 3 C
0.75344
Chi V 3 P
4.29315
Es Sum D O
11.572
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
6
Hbd Count
4
Iac Total
71.921
Jurs Rasa
0.53337
Jurs Rncg
0.11276
Jurs Rncs
4.78476
Jurs Rpcg
0.17625
Jurs Rpcs
1.57505
Jurs Rpsa
0.46662
Jurs Sasa
527.992
Jurs Tasa
281.62
Jurs Tpsa
246.372
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
101.101
Shadow Xz
48.9895
Shadow Yz
39.2672
Shadow Nu
2.88763
Tcm Name2
CI WU JIA
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/4416.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
14.2902
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
39.24
Es Sum Ss O
26.727
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.0159
Kappa 2 Am
8.10399
Kappa 3 Am
3.66991
Num Hdonors
4
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
1.527
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.741
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.753
Es Sum Dss C
-0.607
Es Sum S Ch3
2.695
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-57.9819
Jurs Dpsa 3
103.624
Jurs Fnsa 1
0.5549
Jurs Fnsa 2
-1.93656
Jurs Fnsa 3
-0.16245
Jurs Fpsa 1
0.44509
Jurs Fpsa 2
0.73371
Jurs Fpsa 3
0.03381
Jurs Pnsa 1
292.987
Jurs Pnsa 2
-1022.48
Jurs Pnsa 3
-85.7677
Jurs Ppsa 1
235.005
Jurs Ppsa 3
17.8559
Jurs Wnsa 1
154.695
Jurs Wnsa 2
-539.863
Jurs Wnsa 3
-45.2846
Jurs Wpsa 1
124.081
Jurs Wpsa 3
9.42777
Num Pi Bonds
0
Tcm Name En
Manyprickle Acanthopanax
Admet Psa 2 D
145.213
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
4
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.606
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.38
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
-0.305
Admet Ext Ppb
-18.2704
Drug Likeness
0.473
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
2
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
20
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.54865
Shadow Xyfrac
0.63133
Shadow Xzfrac
0.70111
Shadow Yzfrac
0.70807
Strain Energy
32.8
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
384.106
Molecular Sasa
554.394
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2046
Shadow Ylength
11.2737
Shadow Zlength
4.91911
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
487.853
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.45741
Admet Solubility
-1.829
Canonical Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
Calycanthoside483-91-0ISOFRAXIDIN-7-GLUCOSIDEIsofraxidin 7-O-beta-D-GlucosideX9UV2YMM9CIsofraxidin beta-D-glucoside6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one6,8-Dimethoxy-7-(beta-D-glucopyranosyloxy)coumarin7-(beta-D-Glucopyranosyloxy)-6,8-dimethoxy-2H-1-benzopyran-2-one2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6,8-dimethoxy-
Minimized Energy
14.7
Molecular Weight
384.110
Molecular Volume
290.86
Molecular Weight
384.3 g/mol
Num Macro Chains
0
Molecular Formula
C17H20O10
Molecular Formula
C17H20O10
Molecular Formula
C17H20O10
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
215.65
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.623
Admet Ext Hepatotoxic
-5.85488
Admet Unknown Alog P98
0
Molecular Surface Area
365.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
144.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.388
Admet Ext Ppb Applicability#Md
12.614
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.1667
Admet Ext Ppb Applicability#Mdpvalue
0.019233
Molecular Fractional Polar Surface Area
0.394
Admet Ext Hepatotoxic Applicability#Md
10.2443
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.051514
Quantitative Estimate Of Drug Likeness（Qed）
0.473