Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 5Ingredient: 1Target: 8Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37219
- Core Entity Id
- 44575
- Source Entity Count
- 1
- Preferred Name
- Zinc02041097
- Name En
- Pubchem Id
- 637497
- Smiles Canonical
- CC(CCO)O
- Molecular Formula
- C4H10O2
- Molecular Weight
- 90.1220
- Inchikey
- PUPZLCDOIYMWBV-SCSAIBSYSA-N
- Inchi
- InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
- Isomeric Smiles
- CC(CCO)O
- Cas Id
- 107-88-0
- Ob Score
- 63.1960
- Mol Logp
- -0.2504
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4910
- Polar Surface Area
- 40.4600
- Molecular Volume
- 84.7200
- Alogp
- -0.4580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zinc02041097
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,3-butanediol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-butanediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-butanediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1.3-butanediol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ZINC02041097
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc02041097
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc02041097
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc02041097
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+/-)-1,3-Butanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-1,3-Butanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-butane-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-butane-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-butane-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-1,3-Butanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-1,3-Butanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-1,3-Butylene Glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-1,3-Butylene Glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Butane-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(−)-1,3-Butanediol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-butane-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3 Butylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Butandiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Butandiol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Butanediol, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Butanediol, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Butanediol, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Butanediol, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Butylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dihydroxybutane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dihydroxybutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-88-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-88-0
Role
alias
Source
HERB_v2
Preferred
No
Name
237612_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
6290-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6290-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00064277
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00064277
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyltrimethylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyltrimethylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-butanediol1.3-butanediol(+/-)-1,3-Butanediol(3R)-butane-1,3-diol(R)-(-)-1,3-Butanediol(R)-(-)-1,3-Butylene Glycol(R)-(-)-Butane-1,3-diol(R)-(−)-1,3-Butanediol(R)-butane-1,3-diol1,3 Butylene glycol1,3-Butandiol1,3-Butanediol, (3R)-1,3-Butanediol, (R)-1,3-Butylene glycol1,3-Dihydroxybutane107-88-0237612_ALDRICH6290-03-5Butane-1,3-diolButylene glycolInChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1HMFCD00064277Methyltrimethylene glycol川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
107-88-0
Herb
HBIN001148HBIN048953
Npass
NPC150219NPC88887
Tcmsp
MOL008658
Sym Map
SMIT09901
Tcm Id
9448
Pub Chem
6374977896
Tcmbank
TCMBANKIN009714TCMBANKIN013107TCMBANKIN020361
Etcm Ingredient
1,3-butanediol
Itcmdb Generated
ITX-INGREDIENT-D490C33AB17EITX-INGREDIENT-1EB796F8CCED
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
2.51334
Jy
2.66435
Bic
0.96972
Cic
0.33333
Phi
3.0816
Sic
0.87104
Log D
-0.458
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
-0.458
Chi 0
4.99156
Chi 1
2.77005
Chi 2
2.18252
In Ch I
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
Mol Wt
90.12199999999999
Pmi X
9.60499
Cas Id
107-88-0
Energy
0.78
Sc 3 C
1
Sc 3 P
3
Smiles
CC(CCO)O
Zagreb
20
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
0.86602
Chi V 0
3.88599
Chi V 1
2.06002
Chi V 2
1.3613
C Count
4
Kappa 1
6
Kappa 2
3.2
Kappa 3
5.33333
Mol Log P
-0.2504
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
23.837
Chi 3 Ch
0
Dipole X
-0.5111
Dipole Y
-0.26752
Dipole Z
-0.32065
Iac Mean
1.29879
In Ch Ikey
PUPZLCDOIYMWBV-SCSAIBSYSA-NPUPZLCDOIYMWBV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
63.19663.196059663.19606
Suppress
0
Tcm Name
川芎
Admet Bbb
-0.954
Chi V 3 C
0.18257
Chi V 3 P
0.54687
Es Sum D O
0
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
0
Hbd Count
2
Iac Total
20.7807
Jurs Rasa
0.57954
Jurs Rncg
0.47606
Jurs Rncs
25.9121
Jurs Rpcg
0.53966
Jurs Rpcs
7.42955
Jurs Rpsa
0.42045
Jurs Sasa
235.465
Jurs Tasa
136.462
Jurs Tpsa
99.003
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
27.8353
Shadow Xz
23.7863
Shadow Yz
14.6631
Shadow Nu
1.98717
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/1,3-Butanediol.mol2
Chi V 3 Ch
0
Dipole Mag
0.65999
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
16.469
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.92
Kappa 2 Am
3.12325
Kappa 3 Am
5.26246
Num Hdonors
2
Num Chains
2
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
1.649
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-143.685
Jurs Dpsa 3
43.8713
Jurs Fnsa 1
0.8051
Jurs Fnsa 2
-0.66993
Jurs Fnsa 3
-0.17697
Jurs Fpsa 1
0.19489
Jurs Fpsa 2
0.01931
Jurs Fpsa 3
0.00934
Jurs Pnsa 1
189.575
Jurs Pnsa 2
-157.744
Jurs Pnsa 3
-41.6697
Jurs Ppsa 1
45.89
Jurs Ppsa 3
2.20159
Jurs Wnsa 1
44.6384
Jurs Wnsa 2
-37.1433
Jurs Wnsa 3
-9.81178
Jurs Wpsa 1
10.8055
Jurs Wpsa 3
0.51839
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
0.567
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.352
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
-0.458
Admet Ext Ppb
-4.96933
Drug Likeness
0.491
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
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.64361
Shadow Xyfrac
0.63685
Shadow Xzfrac
0.71428
Shadow Yzfrac
0.66666
Strain Energy
0.98
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
90.0681
Molecular Sasa
257.73
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.13478
Shadow Ylength
5.37289
Shadow Zlength
4.09363
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(CCO)OC[C@H](CCO)O
Molecular Savol
222.071
Molecule Weight
90.14
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.87612
Admet Solubility
1.296
Canonical Smiles
CC(CCO)O
Herb Alias Names
Butane-1,3-diol107-88-01,3-Butylene glycolButylene glycol1,3-DihydroxybutaneMethyltrimethylene glycol1,3 Butylene glycol1,3-Butandiol(+/-)-1,3-Butanediol
Minimized Energy
-0.2
Molecular Weight
90.070
Molecular Volume
84.72
Molecular Weight
90.12
Num Macro Chains
0
Molecular Formula
C4H10O2
Molecular Formula
C4H10O2
Molecular Formula
C4H10O2
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.155
Admet Ext Hepatotoxic
-3.33008
Admet Unknown Alog P98
0
Molecular Surface Area
116.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.34
Admet Ext Ppb Applicability#Md
8.24155
Fda Maximum Daily Dose (Fdamdd)
0.039
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2814
Admet Ext Ppb Applicability#Mdpvalue
0.99994
Molecular Fractional Polar Surface Area
0.346
Admet Ext Hepatotoxic Applicability#Md
5.86944
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.076322
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999993
Quantitative Estimate Of Drug Likeness（Qed）
0.491