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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 417
- Core Entity Id
- 3657
- Source Entity Count
- 1
- Preferred Name
- 2,3-butanediol
- Name En
- Pubchem Id
- 262
- Smiles Canonical
- C[C@H](O)[C@H](C)O
- Molecular Formula
- C4H10O2
- Molecular Weight
- 90.1220
- Inchikey
- OWBTYPJTUOEWEK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
- Isomeric Smiles
- CC(C(C)O)O
- Cas Id
- 513-85-9
- Ob Score
- 34.8740
- Mol Logp
- -0.2520
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4660
- Polar Surface Area
- 40.4600
- Molecular Volume
- 85.4000
- Alogp
- -0.1430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Butanediol, Meso-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Butanediol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Butanediol, Meso-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Butanediol, meso-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-butanediol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-butanediol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-butanediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-butanediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-butanediol,meso-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-butanediol,meso-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S)-butane-2,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
123513-85-9
Role
alias
Source
HERB_v2
Preferred
No
Name
123513-85-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
18969_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Butanediol, (R*,S*)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dihydroxybutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydroxybutane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-butanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-butanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-butylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-butylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
361461_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
513-85-9
Role
alias
Source
TCMBank
Preferred
No
Name
513-85-9
Role
alias
Source
HERB_v2
Preferred
No
Name
513-85-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5341-95-7
Role
alias
Source
TCMBank
Preferred
No
Name
Butane-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Butane-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-2,3-Butanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-2,3-Butanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylethylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylethylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC2164
Role
alias
Source
TCMBank
Preferred
No
Name
Pseudobutylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudobutylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sym-dimethylethylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sym-dimethylethylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC01577184
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01767640
Role
alias
Source
TCMBank
Preferred
No
Name
erythro-2,3-Butanediol
Role
alias
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-Butanediol, Meso-2,3-butanediol,meso-艾叶AI YE(2R,3S)-butane-2,3-diol123513-85-918969_FLUKA2,3-Butanediol, (R*,S*)-2,3-Dihydroxybutane2,3-butylene glycol361461_ALDRICH513-85-95341-95-7Butane-2,3-diolDL-2,3-ButanediolDimethylethylene glycolNSC2164Pseudobutylene glycolSym-dimethylethylene glycolZINC01577184ZINC01767640erythro-2,3-Butanediol7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
513-85-95341-95-7
Herb
HBIN003948HBIN003949
Npass
NPC140389NPC278310
Tcmid
23614
Tcmsp
MOL001893MOL011087
Sym Map
SMIT01828SMIT04241SMIT12037
Tcm Id
8961
Pub Chem
262
Tcmbank
TCMBANKIN002976TCMBANKIN015295
Drug Bank
DB02418
Etcm Ingredient
2,3-butanediol
Itcmdb Generated
ITX-INGREDIENT-3E0D3AB8149EITX-INGREDIENT-58934CFBA4F6
Attributes
Merged source attributes and domain-specific metadata.
Ic
0.91829
Jx
2.85439
Jy
3.03886
Bic
0.39548
Cic
1.66666
Phi
2.12845
Sic
0.35524
Log D
-0.143
Sc 0
6
Sc 1
5
Sc 2
6
Type
Other ingredients
Alog P
-0.143
Chi 0
5.1547
Chi 1
2.64273
Chi 2
2.48803
In Ch I
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
Mol Wt
90.12199999999999
Pmi X
17.7479
Cas Id
513-85-9
Energy
0.74
Sc 3 C
2
Sc 3 P
4
Smiles
C([H])([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[H]CC(C(C)O)O
Zagreb
22
37 Flag
37
Chi 3 C
0.66666
Chi 3 P
1.33333
Chi V 0
4.04912
Chi V 1
2.00443
Chi V 2
1.4812
C Count
4
Kappa 1
6
Kappa 2
2.22222
Kappa 3
3
Mol Log P
-0.252
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
23.389
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
4e-05
Dipole Z
0.13278
Iac Mean
1.29879
In Ch Ikey
OWBTYPJTUOEWEK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.87438.60738.6073506438.607351
Suppress
0
Tcm Name
艾叶
Admet Bbb
-0.857
Chi V 3 C
0.29814
Chi V 3 P
0.69814
Es Sum D O
0
Es Sum T N
0
E Adj Equ
24.9711
E Adj Mag
43.0196
Hba Count
0
Hbd Count
2
Iac Total
20.7807
Jurs Rasa
0.60836
Jurs Rncg
0.45737
Jurs Rncs
20.5825
Jurs Rpcg
0.5
Jurs Rpcs
7.97036
Jurs Rpsa
0.39163
Jurs Sasa
231.455
Jurs Tasa
140.81
Jurs Tpsa
90.6456
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
24.7949
Shadow Xz
21.9625
Shadow Yz
19.265
Shadow Nu
1.29149
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/2,3-butanediol.mol2
Chi V 3 Ch
0
Dipole Mag
0.13278
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
16.759
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.92
Kappa 2 Am
2.15721
Kappa 3 Am
2.92
Num Hdonors
2
Num Chains
3
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
3.092
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-168.176
Jurs Dpsa 3
41.8196
Jurs Fnsa 1
0.8633
Jurs Fnsa 2
-0.73742
Jurs Fnsa 3
-0.17018
Jurs Fpsa 1
0.13669
Jurs Fpsa 2
0.021
Jurs Fpsa 3
0.0105
Jurs Pnsa 1
199.815
Jurs Pnsa 2
-170.678
Jurs Pnsa 3
-39.3883
Jurs Ppsa 1
31.6399
Jurs Ppsa 3
2.43123
Jurs Wnsa 1
46.2484
Jurs Wnsa 2
-39.5045
Jurs Wnsa 3
-9.11664
Jurs Wpsa 1
7.32323
Jurs Wpsa 3
0.56272
Num Pi Bonds
0
Tcm Name En
AI YE
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.186
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
-0.143
Admet Ext Ppb
-4.80741
Drug Likeness
0.466
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
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.36023
Shadow Xyfrac
0.72321
Shadow Xzfrac
0.7375
Shadow Yzfrac
0.72571
Strain Energy
0.99
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
90.0681
Molecular Sasa
248.037
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.20163
Shadow Ylength
5.52827
Shadow Zlength
4.8019
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(C(C)O)O
Molecular Savol
213.608
Molecule Weight
90.12190.14
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.18688
Admet Solubility
0.892
Canonical Smiles
CC(C(C)O)O
Herb Alias Names
513-85-9Butane-2,3-diol2,3-butylene glycol2,3-DihydroxybutaneDimethylethylene glycolPseudobutylene glycolSym-dimethylethylene glycolDL-2,3-Butanediol123513-85-9
Minimized Energy
-0.25
Molecular Weight
90.070
Molecular Volume
85.4
Molecular Weight
90.1290.121
Molecule Formula
C4H10O2
Num Macro Chains
0
Molecular Formula
C4H10O2
Molecular Formula
C4H10O2
Molecular Formula
C4H10O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
2
Molecular Solubility
-0.024
Admet Ext Hepatotoxic
-1.84382
Admet Unknown Alog P98
0
Molecular Surface Area
117.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.353
Admet Ext Ppb Applicability#Md
7.05395
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.43084
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.343
Admet Ext Hepatotoxic Applicability#Md
5.13894
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.614398
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.466