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: 11Ingredient: 1Target: 3Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2748
- Core Entity Id
- 6241
- Source Entity Count
- 1
- Preferred Name
- Homoarbutin
- Name En
- Pubchem Id
- 22524271
- Smiles Canonical
- CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C13H18O7
- Molecular Weight
- 286.2800
- Inchikey
- SUSHDSMGFVANCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H18O7/c1-6-4-7(2-3-8(6)15)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3
- Isomeric Smiles
- CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
- Cas Id
- 25712-94-1
- Ob Score
- 8.3570
- Mol Logp
- -1.1207
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4770
- Polar Surface Area
- 119.6100
- Molecular Volume
- 221.5700
- Alogp
- -0.0980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3R,4S,5S,6R)-2-(4-Hydroxy-3-Methyl-Phenoxy)-6-Methylol-Tetrahydropyran-3,4,5-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Homoarbutin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-(4-Hydroxy-3-Methyl-Phenoxy)-6-Methylol-Tetrahydropyran-3,4,5-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-(4-hydroxy-3-methyl-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r,4s,5s,6r)-2-(4-hydroxy-3-methyl-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3r,4s,5s,6r)-2-(4-hydroxy-3-methyl-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homoarbutin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Homoarbutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Homoarbutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homoarbutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
homoarbutin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
圆叶鹿蹄草;紫背鹿蹄草;日本鹿蹄草;西藏鹿蹄草;普通鹿蹄草;红花鹿蹄草;大理鹿蹄草;鹿衔草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE LU TI CAO;ZI BEI LU TI CAO;RI BEN LU TI CAO;XI ZANG LU TI CAO;PU TONG LU TI CAO;DA LI LU TI CAO;LU XIAN CAO;HONG HUA LU TI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European PyroIa;Purpleback Pyrola;Japanese Pyrola;Tibet Pyrola*;Common Pyrola;Forrest Pyrola;Chinese PyroIa;Redflower Pyrola
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-3-methyl-phenoxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
25712-94-1
Role
alias
Source
HERB_v2
Preferred
No
Name
25712-94-1
Role
alias
Source
TCMBank
Preferred
No
Name
25712-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
25712-94-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-hydroxy-3-methylphenyl hexopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-hydroxy-3-methylphenyl hexopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-methylphenyl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3-methylphenyl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSWCE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWCE
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK322220
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK322220
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015896734
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015896734
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS027326648
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS027326648
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1997201
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1997201
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50266154
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50266154
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10315031
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10315031
Role
alias
Source
itcmdb_public
Preferred
No
Name
HOMOARBUTIN
Role
alias
Source
TCMBank
Preferred
No
Name
HOMOARBUTIN
Role
alias
Source
SymMap_v2
Preferred
No
Name
HOMOARBUTIN
Role
alias
Source
HERB_v2
Preferred
No
Name
HOMOARBUTIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-039-339-175
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-339-175
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC-291302
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC291302
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5824275
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5824275
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC33831620
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC33831620
Role
alias
Source
TCMBank
Preferred
No
Name
b-D-Glucopyranoside,4-hydroxy-3-methylphenyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
b-D-Glucopyranoside,4-hydroxy-3-methylphenyl
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5S,6R)-2-(4-Hydroxy-3-Methyl-Phenoxy)-6-Methylol-Tetrahydropyran-3,4,5-Triol圆叶鹿蹄草;紫背鹿蹄草;日本鹿蹄草;西藏鹿蹄草;普通鹿蹄草;红花鹿蹄草;大理鹿蹄草;鹿衔草YUAN YE LU TI CAO;ZI BEI LU TI CAO;RI BEN LU TI CAO;XI ZANG LU TI CAO;PU TONG LU TI CAO;DA LI LU TI CAO;LU XIAN CAO;HONG HUA LU TI CAOEuropean PyroIa;Purpleback Pyrola;Japanese Pyrola;Tibet Pyrola*;Common Pyrola;Forrest Pyrola;Chinese PyroIa;Redflower Pyrola(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-3-methyl-phenoxy)tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol25712-94-14-hydroxy-3-methylphenyl hexopyranosideAC1NSWCEAK322220AKOS015896734AKOS027326648CHEMBL1997201DTXCID50266154DTXSID10315031MolPort-039-339-175NSC-291302NSC291302SCHEMBL5824275ZINC33831620b-D-Glucopyranoside,4-hydroxy-3-methylphenyl
Cross References
Trusted external identifiers retained for this final record.
Cas
25712-94-1
Herb
HBIN006666HBIN029477
Tcmid
9593
Tcmsp
MOL000575
Sym Map
SMIT03138SMIT15769
Pub Chem
225242713247965318079
Tcmbank
TCMBANKIN003183TCMBANKIN005290TCMBANKIN056091
Etcm Ingredient
Homoarbutin
Itcmdb Generated
ITX-INGREDIENT-3FB220E36FA3ITX-INGREDIENT-4A7CCE3E7737
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.44643
Jx
2.01415
Jy
2.16196
Bic
0.75168
Cic
0.87548
Phi
4.7119
Sic
0.79743
Log D
-0.098
Sc 0
20
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
-0.098
Chi 0
14.8614
Chi 1
9.43475
Chi 2
8.6108
In Ch I
InChI=1S/C13H18O7/c1-6-4-7(2-3-8(6)15)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3
Mol Wt
286.28
Pmi X
105.476
Cas Id
25712-94-1
Energy
19.91
Sc 3 C
8
Sc 3 P
39
Smiles
CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)Oc1([H])c([H])c(O[H])c(C([H])([H])[H])c([H])c1O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2
Zagreb
102
Chi 3 C
1.58621
Chi 3 P
7.61856
Chi V 0
10.8785
Chi V 1
6.20527
Chi V 2
4.76342
Kappa 1
16.3719
Kappa 2
6.84
Kappa 3
3.6213
Mol Log P
-1.12068
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.918
Chi 3 Ch
0
Dipole X
1.78888
Dipole Y
1.95406
Dipole Z
-0.18125
Iac Mean
1.48961
In Ch Ikey
SUSHDSMGFVANCQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
8.3569738.3569730198.357
Suppress
0
Tcm Name
圆叶鹿蹄草;紫背鹿蹄草;日本鹿蹄草;西藏鹿蹄草;普通鹿蹄草;红花鹿蹄草;大理鹿蹄草;鹿衔草
Chi V 3 C
0.6869
Chi V 3 P
3.26894
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
5
Iac Total
56.6054
Jurs Rasa
0.49245
Jurs Rncg
0.1453
Jurs Rncs
7.37972
Jurs Rpcg
0.21631
Jurs Rpcs
1.77633
Jurs Rpsa
0.50754
Jurs Sasa
452.194
Jurs Tasa
222.687
Jurs Tpsa
229.507
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
73.8452
Shadow Xz
50.7333
Shadow Yz
31.5342
Shadow Nu
2.41595
Tcm Name2
YUAN YE LU TI CAO;ZI BEI LU TI CAO;RI BEN LU TI CAO;XI ZANG LU TI CAO;PU TONG LU TI CAO;DA LI LU TI CAO;LU XIAN CAO;HONG HUA LU TI CAO
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/3886.mol2
Reference
6660
Chi V 3 Ch
0
Dipole Mag
2.65543
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
47.567
Es Sum Ss O
10.598
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3311
Kappa 2 Am
6.14684
Kappa 3 Am
3.17775
Num Hdonors
5
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
4.439
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.002
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
1.676
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-280.711
Jurs Dpsa 3
99.465
Jurs Fnsa 1
0.81038
Jurs Fnsa 2
-2.19485
Jurs Fnsa 3
-0.20023
Jurs Fpsa 1
0.18961
Jurs Fpsa 2
0.16836
Jurs Fpsa 3
0.01973
Jurs Pnsa 1
366.452
Jurs Pnsa 2
-992.498
Jurs Pnsa 3
-90.5423
Jurs Ppsa 1
85.7418
Jurs Ppsa 3
8.92268
Jurs Wnsa 1
165.708
Jurs Wnsa 2
-448.802
Jurs Wnsa 3
-40.9427
Jurs Wpsa 1
38.7719
Jurs Wpsa 3
4.03478
Num Pi Bonds
0
Tcm Name En
European PyroIa;Purpleback Pyrola;Japanese Pyrola;Tibet Pyrola*;Common Pyrola;Forrest Pyrola;Chinese PyroIa;Redflower Pyrola
Admet Psa 2 D
121.937
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.515
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.604
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.098
Admet Ext Ppb
-15.7943
Drug Likeness
0.477
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
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
3.03036
Shadow Xyfrac
0.62388
Shadow Xzfrac
0.68496
Shadow Yzfrac
0.64365
Strain Energy
19.56
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
286.105
Molecular Sasa
450.666
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3769
Shadow Ylength
8.84839
Shadow Zlength
5.5369
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
Molecular Savol
393.573
Molecule Weight
286.31
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.53967
Admet Solubility
-0.628
Canonical Smiles
CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
HOMOARBUTIN25712-94-12-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triolDTXSID10315031NSC2913024-hydroxy-3-methylphenyl hexopyranosideCHEMBL1997201DTXCID50266154AKOS015896734NSC-291302
Minimized Energy
0.35
Molecular Weight
286.110
Molecular Volume
221.57
Molecular Weight
286.278286.28286.28 g/mol
Molecule Formula
C13H18O7
Num Macro Chains
0
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.048
Admet Ext Hepatotoxic
-3.75818
Admet Unknown Alog P98
0
Molecular Surface Area
280.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
119.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.457
Admet Ext Ppb Applicability#Md
12.5754
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7937
Admet Ext Ppb Applicability#Mdpvalue
0.021545
Molecular Fractional Polar Surface Area
0.427
Admet Ext Hepatotoxic Applicability#Md
10.8852
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008871
Quantitative Estimate Of Drug Likeness（Qed）
0.477