Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11202
- Core Entity Id
- 15617
- Source Entity Count
- 1
- Preferred Name
- Arabitol
- Name En
- Pubchem Id
- 94154
- Smiles Canonical
- C(C(C(C(CO)O)O)O)O
- Molecular Formula
- C5H12O5
- Molecular Weight
- 152.1460
- Inchikey
- HEBKCHPVOIAQTA-QWWZWVQMSA-N
- Inchi
- InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
- Isomeric Smiles
- C([C@H](C([C@@H](CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.9463
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2960
- Polar Surface Area
- 101.1500
- Molecular Volume
- 120.0400
- Alogp
- -2.4300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arabitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arabitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
488-82-4
Role
alias
Source
HERB_v2
Preferred
No
Name
488-82-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(+)-Arabitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Arabinitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Arabinitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Arabitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Lyxitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Lyxitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Arabitol
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Arabitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lyxitol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lyxitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
arabinitol
Role
alias
Source
HERB_v2
Preferred
No
Name
arabinitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
金丝带;胡荽子;鳄梨;雪茶;雪菜;皮契茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN SI DAI;HU SUI ZI;E LI;XUE CHA;PI QI QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Green Alectoria Filament;Coriander Seed;American Avocado;Vermiculate Thamnolia Thallus;Peru False Heath
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
488-82-4D-(+)-ArabitolD-ArabinitolD-ArabitolD-LyxitolDL-ArabitolLyxitolarabinitol金丝带;胡荽子;鳄梨;雪茶;雪菜;皮契茄JIN SI DAI;HU SUI ZI;E LI;XUE CHA;PI QI QIEGreen Alectoria Filament;Coriander Seed;American Avocado;Vermiculate Thamnolia Thallus;Peru False Heath
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016565
Npass
NPC127074
Tcmid
159633757
Pub Chem
94154
Tcmbank
TCMBANKIN051696
Etcm Ingredient
D-Arabitol
Itcmdb Generated
ITX-INGREDIENT-3441C617F84AITX-INGREDIENT-3D146AAEA5C9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.24643
Jx
3.45861
Jy
3.75936
Bic
0.70867
Cic
1.07548
Phi
4.49832
Sic
0.67624
Log D
-2.43
Sc 0
10
Sc 1
9
Sc 2
11
Alog P
-2.43
Chi 0
8.14626
Chi 1
4.62942
Chi 2
3.63018
In Ch I
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
Mol Wt
152.146
Pmi X
25.0905
Energy
1.56
Sc 3 C
3
Sc 3 P
12
Smiles
C([H])([H])([C@](O[H])([H])C([C@](C([H])([H])O[H])([H])O[H])(O[H])[H])O[H]
Zagreb
40
Chi 3 C
0.66385
Chi 3 P
3.08303
Chi V 0
5.38233
Chi V 1
2.89021
Chi V 2
1.99043
Kappa 1
10
Kappa 2
4.76033
Kappa 3
3.11111
Mol Log P
-2.946299999999999
Sc 3 Ch
0
Alog P Mr
32.441
Chi 3 Ch
0
Dipole X
-0.01662
Dipole Y
-1.42803
Dipole Z
1.13098
Iac Mean
1.44857
In Ch Ikey
HEBKCHPVOIAQTA-QWWZWVQMSA-N
Is Chiral
0
Tcm Name
金丝带;胡荽子;鳄梨;雪茶;雪菜;皮契茄
Chi V 3 C
0.29688
Chi V 3 P
1.16256
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
0
Hbd Count
5
Iac Total
31.8687
Jurs Rasa
0.2879
Jurs Rncg
0.20178
Jurs Rncs
10.2046
Jurs Rpcg
0.23713
Jurs Rpcs
2.34825
Jurs Rpsa
0.71209
Jurs Sasa
300.33
Jurs Tasa
86.4664
Jurs Tpsa
213.864
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
39.0458
Shadow Xz
34.1787
Shadow Yz
20.9549
Shadow Nu
2.00402
Tcm Name2
JIN SI DAI;HU SUI ZI;E LI;XUE CHA;PI QI QIE
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/560.mol2
Reference
6, 658, 4302
Chi V 3 Ch
0
Dipole Mag
1.82171
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
42.573
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.8
Kappa 2 Am
4.59012
Kappa 3 Am
2.97121
Num Hdonors
5
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-127.397
Jurs Dpsa 3
90.6236
Jurs Fnsa 1
0.71209
Jurs Fnsa 2
-1.38877
Jurs Fnsa 3
-0.27808
Jurs Fpsa 1
0.2879
Jurs Fpsa 2
0.13384
Jurs Fpsa 3
0.02367
Jurs Pnsa 1
213.864
Jurs Pnsa 2
-417.089
Jurs Pnsa 3
-83.5147
Jurs Ppsa 1
86.4664
Jurs Ppsa 3
7.10883
Jurs Wnsa 1
64.2297
Jurs Wnsa 2
-125.264
Jurs Wnsa 3
-25.082
Jurs Wpsa 1
25.9685
Jurs Wpsa 3
2.13499
Num Pi Bonds
0
Tcm Name En
Green Alectoria Filament;Coriander Seed;American Avocado;Vermiculate Thamnolia Thallus;Peru False Heath
Admet Psa 2 D
104.077
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.282
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.293
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
5
Admet Alog P98
-2.43
Admet Ext Ppb
-11.1224
Drug Likeness
0.296
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
0
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
2.06346
Shadow Xyfrac
0.58894
Shadow Xzfrac
0.63683
Shadow Yzfrac
0.63341
Strain Energy
2.46
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
152.068
Molecular Sasa
307.884
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3709
Shadow Ylength
6.39271
Shadow Zlength
5.17503
Admet Bbb Level
4
Isomeric Smiles
C([C@H](C([C@@H](CO)O)O)O)O
Molecular Savol
266.851
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.74061
Admet Solubility
3.171
Canonical Smiles
C(C(C(C(CO)O)O)O)O
Herb Alias Names
D-Arabinitol488-82-4DL-ArabitolD-ArabitolD-(+)-ArabitolD-(+)-ArabinitolD-LyxitolarabinitolLyxitol
Minimized Energy
-0.9
Molecular Weight
152.070
Molecular Volume
120.04
Molecular Weight
152.146
Num Macro Chains
0
Molecular Formula
C5H12O5
Molecular Formula
C5H12O5
Molecular Formula
C5H12O5
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
194.159
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
2
Molecular Solubility
0.803
Admet Ext Hepatotoxic
-4.84299
Admet Unknown Alog P98
0
Molecular Surface Area
165.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
101.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.63
Admet Ext Ppb Applicability#Md
9.98441
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2147
Admet Ext Ppb Applicability#Mdpvalue
0.908214
Molecular Fractional Polar Surface Area
0.61
Admet Ext Hepatotoxic Applicability#Md
6.58533
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001844
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999388
Quantitative Estimate Of Drug Likeness（Qed）
0.296