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: 10Ingredient: 1Target: 13Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18694
- Core Entity Id
- 23957
- Source Entity Count
- 1
- Preferred Name
- Wln: 2ovr
- Name En
- Pubchem Id
- 7165
- Smiles Canonical
- CCOC(=O)c1ccccc1
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.1770
- Inchikey
- MTZQAGJQAFMTAQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
- Isomeric Smiles
- CCOC(=O)C1=CC=CC=C1
- Cas Id
- Ob Score
- 27.5770
- Mol Logp
- 1.8633
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6010
- Polar Surface Area
- 26.3000
- Molecular Volume
- 122.1000
- Alogp
- 2.0340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wln: 2Ovr
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl Benzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl benzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl benzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethyl benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: 2Ovr
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: 2ovr
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wln: 2ovr
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ethyl benzoate;WLN: 2OVR
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
萱草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Orange Daylily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
93-89-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-89-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic Acid Ethyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoyl ethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoyl ethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL BENZOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYL BENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl benzenecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl benzenecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl benzoate (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl benzoate (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylester kyseliny benzoove
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylester kyseliny benzoove
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2422
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2422
Role
alias
Source
HERB_v2
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ethyl Benzoateethyl benzoate;WLN: 2OVR丁香萱草根XUAN CAO GENEugenia caryopyhllataOrange Daylily93-89-0Benzoic Acid Ethyl EsterBenzoic acid, ethyl esterBenzoic etherBenzoyl ethyl etherEthyl benzenecarboxylateEthyl benzoate (natural)Ethylester kyseliny benzooveFEMA No. 242217.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
70750-03-7
Herb
HBIN025889HBIN048328
Npass
NPC249912NPC56161
Tcmid
7420
Tcmsp
MOL010557
Sym Map
SMIT11586SMIT15324
Pub Chem
7165
Tcmbank
TCMBANKIN020756TCMBANKIN053190TCMBANKIN061258
Etcm Ingredient
Ethyl benzoate
Itcmdb Generated
ITX-INGREDIENT-69C4AA1B24DDITX-INGREDIENT-A8B010C19BD4ITX-INGREDIENT-D4C89DCCD8A0ITX-INGREDIENT-ED50C301AB70
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.60318
Jy
2.72229
Bic
0.72829
Cic
0.61408
Phi
2.80739
Sic
0.82249
Log D
2.034
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
2.034
Chi 0
8.10444
Chi 1
5.34253
Chi 2
4.16404
In Ch I
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Mol Wt
150.177
Pmi X
22.942122.9432
Energy
14.22
Sc 3 C
2
Sc 3 P
15
Smiles
C(OC([H])([H])C([H])([H])[H])(=O)c1c([H])c([H])c([H])c([H])c1[H]CCOC(=O)C1=CC=CC=C1c1([H])c([H])c([H])c([H])c(C(=O)OC([H])([H])C([H])([H])[H])c1[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.40236
Chi 3 P
3.19858
Chi V 0
6.41035
Chi V 1
3.56471
Chi V 2
2.08649
C Count
9
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
2.84444
Mol Log P
1.8633
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
42.333
Chi 3 Ch
0
Dipole X
-0.899791.52505
Dipole Y
0.158181.24119
Dipole Z
0.000160.0002
Iac Mean
1.35666
In Ch Ikey
MTZQAGJQAFMTAQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.57727.57718927.57718928
Suppress
0
Tcm Name
丁香萱草根
Admet Bbb
0.06
Chi V 3 C
0.125
Chi V 3 P
1.28492
Es Sum D O
11.022
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
2
Hbd Count
0
Iac Total
28.4901
Jurs Rasa
0.822070.82341
Jurs Rncg
0.34835
Jurs Rncs
4.18044.55365
Jurs Rpcg
0.74375
Jurs Rpcs
5.56876.10761
Jurs Rpsa
0.176580.17792
Jurs Sasa
315.909317.892
Jurs Tasa
260.124261.331
Jurs Tpsa
55.784856.5603
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.421646.4222
Shadow Xz
30.020230.0206
Shadow Yz
16.563916.5642
Shadow Nu
3.193573.19366
Tcm Name2
XUAN CAO GEN
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/Ethyl benzoate.mol2/TCM_database/2003_3d_all/2916.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.533031.53323
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
4.788
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.95152
Kappa 2 Am
3.8837
Kappa 3 Am
2.16483
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.955
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.605
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.257
Es Sum S Ch3
1.792
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-233.357-234.756
Jurs Dpsa 3
29.086229.3672
Jurs Fnsa 1
0.867030.87155
Jurs Fnsa 2
-0.77758-0.78163
Jurs Fnsa 3
-0.07907-0.07971
Jurs Fpsa 1
0.128440.13296
Jurs Fpsa 2
0.050530.05231
Jurs Fpsa 3
0.012670.013
Jurs Pnsa 1
275.332275.625
Jurs Pnsa 2
-246.922-247.184
Jurs Pnsa 3
-24.9767-25.3381
Jurs Ppsa 1
40.576442.2671
Jurs Ppsa 3
4.029124.10943
Jurs Wnsa 1
86.979787.6187
Jurs Wnsa 2
-78.0048-78.5778
Jurs Wnsa 3
-7.89037-8.05478
Jurs Wpsa 1
12.818413.4363
Jurs Wpsa 3
1.280821.2982
Num Pi Bonds
0
Tcm Name En
Eugenia caryopyhllataOrange Daylily
Level1 Name
17.温里药(11-13)
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
0.424
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
2.034
Admet Ext Ppb
-1.50367
Drug Likeness
0.601
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
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
6
Organic Count
11
Rad Of Gyration
2.097772.09786
Shadow Xyfrac
0.66776
Shadow Xzfrac
0.81313
Shadow Yzfrac
0.76094
Strain Energy
15.5
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
150.068
Molecular Sasa
333.991
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.858410.8585
Shadow Ylength
6.402156.40219
Shadow Zlength
3.400023.40009
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCOC(=O)C1=CC=CC=C1
Molecular Savol
293.718
Molecule Weight
150.19
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.24058
Admet Solubility
-2.396
Canonical Smiles
CCOC(=O)C1=CC=CC=C1
Herb Alias Names
93-89-0Benzoic acid, ethyl esterBenzoic etherEthyl benzenecarboxylateBenzoic Acid Ethyl EsterBenzoyl ethyl etherEthylester kyseliny benzooveFEMA No. 2422Ethyl benzoate (natural)
Minimized Energy
-1.28
Molecular Weight
150.070
Molecular Volume
122.1124.5
Molecular Weight
150.17 g/mol150.174
Molecule Formula
C9H10O2
Num Macro Chains
0
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.011
Admet Ext Hepatotoxic
-10.8972
Admet Unknown Alog P98
0
Molecular Surface Area
168.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
9.20398
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2261
Admet Ext Ppb Applicability#Mdpvalue
0.992374
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
8.09501
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.014418
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.859461
Quantitative Estimate Of Drug Likeness（Qed）
0.601