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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22662
- Core Entity Id
- 28375
- Source Entity Count
- 1
- Preferred Name
- Isohomoarbutin
- Name En
- Pubchem Id
- 5318573
- Smiles Canonical
- CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C13H18O7
- Molecular Weight
- 286.2800
- Inchikey
- XHEKEYHCIIMZRR-UJPOAAIJSA-N
- Inchi
- InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
- Isomeric Smiles
- CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- 25162-30-5
- 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
- 223.6300
- Alogp
- -0.0980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isohomoarbutin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isohomoarbutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isohomoarbutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isohomoarbutin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isohomoarbutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methyl-phenoxy)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-Hydroxy-2-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-Hydroxy-2-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methyl-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
25162-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
25162-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761890
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761890
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10663
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10663
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4367625
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4367625
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 4-hydroxy-2-methylphenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 4-hydroxy-2-methylphenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
isohomoarbutin
Role
alias
Source
TCMBank
Preferred
No
Name
圆叶鹿蹄草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE LU TI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Pyrola
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methyl-phenoxy)oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-(4-Hydroxy-2-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methyl-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol25162-30-5AKOS040761890FS-10663SCHEMBL4367625beta-D-Glucopyranoside, 4-hydroxy-2-methylphenyl圆叶鹿蹄草YUAN YE LU TI CAOEuropean Pyrola
Cross References
Trusted external identifiers retained for this final record.
Cas
25162-30-5
Herb
HBIN030805
Npass
NPC75238
Tcmid
11453
Tcmsp
MOL000564
Sym Map
SMIT03130
Pub Chem
5318573
Tcmbank
TCMBANKIN033356TCMBANKIN054182
Etcm Ingredient
Isohomoarbutin
Itcmdb Generated
ITX-INGREDIENT-82486FFE4C5DITX-INGREDIENT-DF37FD20B70E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
2.03609
Jy
2.18521
Bic
0.77349
Cic
0.77548
Phi
4.7119
Sic
0.82056
Log D
-0.099
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
8.63275
In Ch I
InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
Mol Wt
286.28
Pmi X
130.476
Cas Id
25162-30-5
Energy
15.76
Sc 3 C
8
Sc 3 P
39
Smiles
CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
Zagreb
102
Chi 3 C
1.60172
Chi 3 P
7.49035
Chi V 0
10.8785
Chi V 1
6.20527
Chi V 2
4.76492
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
-0.88458
Dipole Y
2.34985
Dipole Z
0.06466
Iac Mean
1.48961
In Ch Ikey
XHEKEYHCIIMZRR-UJPOAAIJSA-N
Is Chiral
0
Ob Score
8.3569738.3569730198.357
Suppress
0
Tcm Name
圆叶鹿蹄草
Chi V 3 C
0.68777
Chi V 3 P
3.25008
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
0.49106
Jurs Rncg
0.1453
Jurs Rncs
5.9474
Jurs Rpcg
0.21632
Jurs Rpcs
1.35844
Jurs Rpsa
0.50893
Jurs Sasa
453.48
Jurs Tasa
222.687
Jurs Tpsa
230.793
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
76.4525
Shadow Xz
44.7935
Shadow Yz
33.5465
Shadow Nu
2.56622
Tcm Name2
YUAN YE LU TI CAO
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/4426.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
2.51166
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
47.518
Es Sum Ss O
10.663
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
4.372
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.039
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
1.693
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-278.132
Jurs Dpsa 3
100.548
Jurs Fnsa 1
0.80666
Jurs Fnsa 2
-2.18476
Jurs Fnsa 3
-0.20223
Jurs Fpsa 1
0.19333
Jurs Fpsa 2
0.17167
Jurs Fpsa 3
0.0195
Jurs Pnsa 1
365.806
Jurs Pnsa 2
-990.743
Jurs Pnsa 3
-91.7044
Jurs Ppsa 1
87.674
Jurs Ppsa 3
8.84341
Jurs Wnsa 1
165.886
Jurs Wnsa 2
-449.282
Jurs Wnsa 3
-41.5861
Jurs Wpsa 1
39.7584
Jurs Wpsa 3
4.01031
Num Pi Bonds
0
Tcm Name En
European 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
-6.608
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
-17.1956
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
2.65588
Shadow Xyfrac
0.63371
Shadow Xzfrac
0.69349
Shadow Yzfrac
0.71358
Strain Energy
18.53
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
12.8746
Shadow Ylength
9.3705
Shadow Zlength
5.01694
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
-6.59167
Admet Solubility
-0.636
Canonical Smiles
CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
25162-30-5(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triolbeta-D-Glucopyranoside, 4-hydroxy-2-methylphenylSCHEMBL4367625AKOS040761890FS-10663(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-(4-Hydroxy-2-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Minimized Energy
-2.77
Molecular Weight
286.110
Molecular Volume
223.63
Molecular Weight
286.28
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
-1.046
Admet Ext Hepatotoxic
-3.97852
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)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6781
Admet Ext Ppb Applicability#Mdpvalue
0.021545
Molecular Fractional Polar Surface Area
0.427
Admet Ext Hepatotoxic Applicability#Md
10.5593
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000005
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.022865
Quantitative Estimate Of Drug Likeness（Qed）
0.477