Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18682
- Core Entity Id
- 23942
- Source Entity Count
- 1
- Preferred Name
- Eee
- Name En
- Pubchem Id
- 44719557
- Smiles Canonical
- CCOC(C)=O
- Molecular Formula
- C15H25NO3
- Molecular Weight
- 267.3690
- Inchikey
- PVOHHXSVHWUAMS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H25NO3/c1-5-17-13-10-15(19-7-3)14(18-6-2)9-12(13)8-11(4)16/h9-11H,5-8,16H2,1-4H3
- Isomeric Smiles
- CCOC(=O)C
- Cas Id
- 141-78-6
- Ob Score
- 45.0160
- Mol Logp
- 0.5694
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4380
- Polar Surface Area
- 26.3000
- Molecular Volume
- 81.2900
- Alogp
- 0.3690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eee
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acetic ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eee
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eee
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eee
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ethyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
松节;薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
油松Pinus tabulaefomis;Allium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Song jie (pine node);XIE BAI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(2,4,5-Triethoxyphenyl)-2-propanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4,5-Triethoxyphenyl)-2-propanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
141-78-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
141-78-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,5-Triethoxy-alpha-methylbenzeneethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-Triethoxy-alpha-methylbenzeneethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,5-triethoxyamphetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,5-triethoxyamphetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
23693-42-7
Role
alias
Source
HERB_v2
Preferred
No
Name
23693-42-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoxyethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetoxyethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60660361
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60660361
Role
alias
Source
HERB_v2
Preferred
No
Name
DY8NEE4XXW
Role
alias
Source
itcmdb_public
Preferred
No
Name
DY8NEE4XXW
Role
alias
Source
HERB_v2
Preferred
No
Name
EEE (psychedelic)
Role
alias
Source
itcmdb_public
Preferred
No
Name
EEE (psychedelic)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl acetic ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl acetic ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5297176
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5297176
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DY8NEE4XXW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DY8NEE4XXW
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vinegar naphtha
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinegar naphtha
Role
alias
Source
itcmdb_public
Preferred
No
Name
15.祛风湿药(23-26);5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Acetic etherEthyl Acetate松节;薤白油松Pinus tabulaefomis;Allium chinenseSong jie (pine node);XIE BAI1-(2,4,5-Triethoxyphenyl)-2-propanamine141-78-62,4,5-Triethoxy-alpha-methylbenzeneethanamine2,4,5-triethoxyamphetamine23693-42-7Acetic acid ethyl esterAcetoxyethaneDTXSID60660361DY8NEE4XXWEEE (psychedelic)Ethyl acetic esterEthyl ethanoateEthylacetateSCHEMBL5297176UNII-DY8NEE4XXWVinegar naphtha15.祛风湿药(23-26);5.理气药(22-22)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
141-78-6
Hit
C0060
Herb
HBIN014409HBIN014410HBIN014415HBIN024875HBIN025872
Npass
NPC23508NPC47596
Tcmid
245783469135669362067417
Tcmsp
MOL000775
Sym Map
SMIT01405SMIT02591SMIT03301
Tcm Id
4493
Pub Chem
447195578857
Tcmbank
TCMBANKIN053025TCMBANKIN061245
Itcmdb Generated
ITX-INGREDIENT-C5BC7C3505D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
2.60527
Jy
2.90495
Bic
1
Cic
-0.00001
Phi
2.67048
Sic
1
Log D
0.369
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
0.369
Chi 0
4.99156
Chi 1
2.77005
Chi 2
2.18252
In Ch I
InChI=1S/C15H25NO3/c1-5-17-13-10-15(19-7-3)14(18-6-2)9-12(13)8-11(4)16/h9-11H,5-8,16H2,1-4H3InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
Mol Wt
267.368999999999988.106
Pmi X
6.93202
Cas Id
141-78-6
Energy
1.7
Sc 3 C
1
Sc 3 P
3
Smiles
C(OC([H])([H])C([H])([H])[H])(=O)C([H])([H])[H]CCOC(=O)C
Zagreb
20
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
0.86602
Chi V 0
4.0236
Chi V 1
1.90403
Chi V 2
0.92459
C Count
4
Kappa 1
6
Kappa 2
3.2
Kappa 3
5.33333
Mol Log P
0.56942.772400000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
22.16
Chi 3 Ch
0
Dipole X
1.19443
Dipole Y
-0.25734
Dipole Z
-0.00007
Iac Mean
1.37878
In Ch Ikey
PVOHHXSVHWUAMS-UHFFFAOYSA-NXEKOWRVHYACXOJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.01645.0163211
Suppress
01
Tcm Name
松节;薤白
Admet Bbb
-0.455
Chi V 3 C
0.08333
Chi V 3 P
0.3476
Es Sum D O
9.821
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
2
Hbd Count
0
Iac Total
19.303
Jurs Rasa
0.70905
Jurs Rncg
0.50693
Jurs Rncs
9.12506
Jurs Rpcg
0.77318
Jurs Rpcs
7.28304
Jurs Rpsa
0.29094
Jurs Sasa
236.398
Jurs Tasa
167.619
Jurs Tpsa
68.7785
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
28.4695
Shadow Xz
22.3005
Shadow Yz
13.4796
Shadow Nu
2.4303
Tcm Name2
油松Pinus tabulaefomis;Allium chinense
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/油松Pinus tabulaefomis/Structure/3D/ethyl acetate.mol2
Chi V 3 Ch
0
Dipole Mag
1.22184
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
0
Es Sum Ss O
4.402
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.63
Kappa 2 Am
2.84598
Kappa 3 Am
5.01022
Num Hdonors
01
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
1
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
-0.211
Es Sum S Ch3
3.171
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-22.8885
Jurs Dpsa 3
25.1002
Jurs Fnsa 1
0.54841
Jurs Fnsa 2
-0.34241
Jurs Fnsa 3
-0.08297
Jurs Fpsa 1
0.45158
Jurs Fpsa 2
0.15047
Jurs Fpsa 3
0.02321
Jurs Pnsa 1
129.643
Jurs Pnsa 2
-80.944
Jurs Pnsa 3
-19.6132
Jurs Ppsa 1
106.755
Jurs Ppsa 3
5.48703
Jurs Wnsa 1
30.6473
Jurs Wnsa 2
-19.135
Jurs Wnsa 3
-4.63652
Jurs Wpsa 1
25.2365
Jurs Wpsa 3
1.29712
Num Pi Bonds
0
Tcm Name En
Song jie (pine node);XIE BAI
Level1 Name
15.祛风湿药(23-26);5.理气药(22-22)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
26.23
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.481
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
2
Num H Donors
0
Admet Alog P98
0.369
Admet Ext Ppb
-4.71479
Drug Likeness
0.4380.787
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
1
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
24
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.8379
Shadow Xyfrac
0.64373
Shadow Xzfrac
0.79365
Shadow Yzfrac
0.74074
Strain Energy
2.02
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
88.0524
Molecular Sasa
254.868
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.26366
Shadow Ylength
5.35176
Shadow Zlength
3.40026
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
CCOC(=O)CCCOC1=CC(=C(C=C1CC(C)N)OCC)OCC
Molecular Savol
221.463
Molecule Weight
88.105288.12
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.11296
Admet Solubility
-0.474
Canonical Smiles
CCOC(=O)CCCOC1=CC(=C(C=C1CC(C)N)OCC)OCC
Herb Alias Names
EEE (psychedelic)DY8NEE4XXW23693-42-7UNII-DY8NEE4XXW2,4,5-triethoxyamphetamineSCHEMBL5297176DTXSID606603611-(2,4,5-Triethoxyphenyl)-2-propanamine2,4,5-Triethoxy-alpha-methylbenzeneethanamine
Minimized Energy
-0.32
Molecular Volume
81.29
Molecular Weight
88.105188.11 g/mol
Molecule Formula
C3H6O2|C4H8O2
Num Macro Chains
0
Molecular Formula
C4H8O2C4H8O2 or CH3COOC2H5
Molecular Formula
C15H25NO3C4H8O2
Num Rotatable Bonds
18
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1405.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.365
Admet Ext Hepatotoxic
-7.12465
Admet Unknown Alog P98
0
Molecular Surface Area
116.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.194
Admet Ext Ppb Applicability#Md
7.85048
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2757
Admet Ext Ppb Applicability#Mdpvalue
0.999996
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
5.33094
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.077017
Admet Ext Hepatotoxic Applicability#Mdpvalue
1