Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10031
- Core Entity Id
- 14316
- Source Entity Count
- 1
- Preferred Name
- Oxa
- Name En
- Pubchem Id
- 1712093
- Smiles Canonical
- CCO
- Molecular Formula
- C12H11NO3
- Molecular Weight
- 217.2240
- Inchikey
- LFQSCWFLJHTTHZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
- Isomeric Smiles
- CCO
- Cas Id
- Ob Score
- 63.2150
- Mol Logp
- -0.0014
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4070
- Polar Surface Area
- 20.2300
- Molecular Volume
- 46.6400
- Alogp
- -0.0100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxa
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alchohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alchohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
OXA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxa
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxa
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxa
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alchohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ethanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-oxapropylidene
Role
alias
Source
SymMap_v2
Preferred
No
Name
15646-46-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
15646-46-5
Role
alias
Source
HERB_v2
Preferred
No
Name
170112-EP2275413A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
170112-EP2287156A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-phenyl-oxazolone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenyl-oxazolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
57784-65-3
Role
alias
Source
HERB_v2
Preferred
No
Name
57784-65-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
64-17-5
Role
alias
Source
HERB_v2
Preferred
No
Name
64-17-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Algrain
Role
alias
Source
HERB_v2
Preferred
No
Name
Algrain
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl hydroxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl hydroxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxazolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxazolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tecsol
Role
alias
Source
HERB_v2
Preferred
No
Name
Tecsol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
etox
Role
alias
Source
HERB_v2
Preferred
No
Name
etox
Role
alias
Source
itcmdb_public
Preferred
No
Name
grain alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
grain alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
methylhydroxycarbene
Role
alias
Source
SymMap_v2
Preferred
No
Name
phOx
Role
alias
Source
itcmdb_public
Preferred
No
Name
phOx
Role
alias
Source
HERB_v2
Preferred
No
Name
phenyl Ox
Role
alias
Source
HERB_v2
Preferred
No
Name
phenyl Ox
Role
alias
Source
itcmdb_public
Preferred
No
Name
pxazolone
Role
alias
Source
HERB_v2
Preferred
No
Name
pxazolone
Role
alias
Source
itcmdb_public
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.
EthanolAlchoholAlcoholAI YE1-oxapropylidene15646-46-5170112-EP2275413A1170112-EP2287156A12-phenyl-oxazolone4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one57784-65-364-17-5AlgrainEthyl hydrateEthyl hydroxideMethylcarbinolOxazoloneTecsolethyl alcoholetoxgrain alcoholmethylhydroxycarbenephOxphenyl Oxpxazolone7.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
121182-78-364-17-5
Hit
C0867
Herb
HBIN015095HBIN015097HBIN025828HBIN038424
Npass
NPC167387NPC2724
Tcmid
23458244292453038916
Tcmsp
MOL000776
Sym Map
SMIT01760SMIT03302
Tcm Id
4496
Pub Chem
171209327435702
Tcmbank
TCMBANKIN003773TCMBANKIN024056TCMBANKIN061244
Itcmdb Generated
ITX-INGREDIENT-89C5337A808C
Attributes
Merged source attributes and domain-specific metadata.
Ic
0.91829
Jx
1.53332
Jy
1.66549
Bic
0.91829
Cic
0.66666
Phi
1.93386
Sic
0.57938
Log D
-0.01
Sc 0
3
Sc 1
2
Sc 2
1
Type
Other ingredients
Alog P
-0.01
Chi 0
2.7071
Chi 1
1.41421
Chi 2
0.7071
In Ch I
InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
Mol Wt
217.22446.069
Pmi X
1.05746
Energy
0.49
Sc 3 C
0
Sc 3 P
0
Smiles
C([H])([H])(O[H])C([H])([H])[H]CCO
Zagreb
6
37 Flag
37
Chi 3 C
0
Chi 3 P
0
Chi V 0
2.15432
Chi V 1
1.02333
Chi V 2
0.31622
C Count
2
Kappa 1
3
Kappa 2
2
Kappa 3
0
Mol Log P
-0.0014000000000000121.8679
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
13.009
Chi 3 Ch
0
Dipole X
-0.32724
Dipole Y
0.30064
Dipole Z
0.0001
Iac Mean
1.22439
In Ch Ikey
LFQSCWFLJHTTHZ-UHFFFAOYSA-NSJHPCNCNNSSLPL-CSKARUKUSA-N
Is Chiral
0
Ob Score
63.21497963.2149792963.215
Suppress
0
Tcm Name
艾叶
Chi V 3 C
0
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
0
E Adj Equ
4
E Adj Mag
2
Hba Count
0
Hbd Count
1
Iac Total
11.0196
Jurs Rasa
0.67902
Jurs Rncg
0.90455
Jurs Rncs
48.8476
Jurs Rpcg
1
Jurs Rpcs
43.9578
Jurs Rpsa
0.32097
Jurs Sasa
168.244
Jurs Tasa
114.242
Jurs Tpsa
54.0017
Num Atoms
3
Num Bonds
2
Num Rings
0
Shadow Xy
15.9924
Shadow Xz
14.2681
Shadow Yz
10.3201
Shadow Nu
1.66052
V Adj Equ
8.91968
V Adj Mag
8
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/ethanol.mol2
Chi V 3 Ch
0
Dipole Mag
0.44437
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
7.569
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
2.95999
Kappa 2 Am
1.96
Kappa 3 Am
0
Num Hdonors
01
Num Chains
1
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
1.68
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-80.328
Jurs Dpsa 3
26.1263
Jurs Fnsa 1
0.73872
Jurs Fnsa 2
-0.32382
Jurs Fnsa 3
-0.14475
Jurs Fpsa 1
0.26127
Jurs Fpsa 2
0.01054
Jurs Fpsa 3
0.01054
Jurs Pnsa 1
124.286
Jurs Pnsa 2
-54.4804
Jurs Pnsa 3
-24.3527
Jurs Ppsa 1
43.9578
Jurs Ppsa 3
1.77361
Jurs Wnsa 1
20.9103
Jurs Wnsa 2
-9.16598
Jurs Wnsa 3
-4.09719
Jurs Wpsa 1
7.39561
Jurs Wpsa 3
0.29839
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
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.25
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
-0.01
Admet Ext Ppb
-3.90919
Drug Likeness
0.4070.441
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
14
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
3
Rad Of Gyration
0.87782
Shadow Xyfrac
0.66927
Shadow Xzfrac
0.74329
Shadow Yzfrac
0.71717
Strain Energy
0.49
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
46.0419
Molecular Sasa
202.943
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.6458
Shadow Ylength
4.23232
Shadow Zlength
3.4
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
4
Isomeric Smiles
CCOCCO/C=C/1\C(=O)OC(=N1)C2=CC=CC=C2
Molecular Savol
175.778
Molecule Weight
46.068446.08
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.82311
Admet Solubility
0.545
Canonical Smiles
CCOCCOC=C1C(=O)OC(=N1)C2=CC=CC=C2
Herb Alias Names
ethanolethyl alcoholalcohol64-17-5grain alcoholMethylcarbinolEthyl hydrateTecsolEthyl hydroxideAlgrain
Minimized Energy
0
Molecular Volume
46.64
Molecular Weight
46.068446.07
Molecule Formula
C2H6O
Num Macro Chains
0
Molecular Formula
C2H6O
Molecular Formula
C12H11NO3C2H6O
Num Rotatable Bonds
03
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
3
Num Explicit Bonds
2
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.474
Admet Ext Hepatotoxic
-1.63376
Admet Unknown Alog P98
0
Molecular Surface Area
70.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
6.95947
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.96358
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
4.97827
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.404558
Admet Ext Hepatotoxic Applicability#Mdpvalue
1