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: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36681
- Core Entity Id
- 43967
- Source Entity Count
- 1
- Preferred Name
- Wln: qr bvo1r
- Name En
- Pubchem Id
- 8363
- Smiles Canonical
- C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.2470
- Inchikey
- ZCTQGTTXIYCGGC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2
- Isomeric Smiles
- C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
- Cas Id
- 118-58-1
- Ob Score
- 7.8135
- Mol Logp
- 2.7492
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8210
- Polar Surface Area
- 46.5300
- Molecular Volume
- 173.9000
- Alogp
- 3.0260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wln: Qr Bvo1R
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: qr bvo1r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: qr bvo1r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
118-58-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
118-58-1
Role
alias
Source
HERB_v2
Preferred
No
Name
BENZYL SALICYLATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZYL SALICYLATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-hydroxy-, phenylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-hydroxy-, phenylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 2-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl o-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl o-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 6647
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 6647
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethyl 2-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylmethyl 2-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicylic Acid Benzyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicylic Acid Benzyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicylsaeurebenzylester
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicylsaeurebenzylester
Role
alias
Source
itcmdb_public
Preferred
No
Name
112380_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxybenzoic Acid Benzyl Ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxybenzoic acid, phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-00157 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
84260_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC-11580
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1QU8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7885
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q792P
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BQME
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00517
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-20419
Role
alias
Source
TCMBank
Preferred
No
Name
AK113973
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015915010
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22785
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-17146
Role
alias
Source
TCMBank
Preferred
No
Name
AS-12902
Role
alias
Source
TCMBank
Preferred
No
Name
AX8116203
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0019
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2115365
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, hydroxy-, phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl O-Hydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl salicylate, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl salicylate, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl salicylate, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl salicylate, purum, >=99.0% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyle salicylate
Role
alias
Source
TCMBank
Preferred
No
Name
C-35193
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-118-58-1
Role
alias
Source
TCMBank
Preferred
No
Name
CC-24496
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4749
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL460124
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-03102
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_4598
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_24598
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77462
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1024598
Role
alias
Source
TCMBank
Preferred
No
Name
EC 204-262-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-262-9
Role
alias
Source
TCMBank
Preferred
No
Name
FCH2703757
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2151
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2151
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0654421
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268I12
Role
alias
Source
TCMBank
Preferred
No
Name
I14-6949
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H
Role
alias
Source
TCMBank
Preferred
No
Name
J-003850
Role
alias
Source
TCMBank
Preferred
No
Name
KB-75440
Role
alias
Source
TCMBank
Preferred
No
Name
KSC167S5L
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2477442780
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00020034
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002415718
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-792-256
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091411-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091411-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091411-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00256928-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259418-01
Role
alias
Source
TCMBank
Preferred
No
Name
RT-000472
Role
alias
Source
TCMBank
Preferred
No
Name
S0009
Role
alias
Source
TCMBank
Preferred
No
Name
SBB058754
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15573
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112465
Role
alias
Source
TCMBank
Preferred
No
Name
ST24030145
Role
alias
Source
TCMBank
Preferred
No
Name
ST50405469
Role
alias
Source
TCMBank
Preferred
No
Name
ST5405469
Role
alias
Source
TCMBank
Preferred
No
Name
Salicyclic acid, benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201869
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303046
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-WAO5MNK9TU
Role
alias
Source
TCMBank
Preferred
No
Name
W215104_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WAO5MNK9TU
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR BVO1R
Role
alias
Source
TCMBank
Preferred
No
Name
Z19703595
Role
alias
Source
TCMBank
Preferred
No
Name
ZB011271
Role
alias
Source
TCMBank
Preferred
No
Name
ZCTQGTTXIYCGGC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388079
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC388079
Role
alias
Source
TCMBank
Preferred
No
Name
salicylic acid benzyl
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl Salicylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl salicylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
benzyl salicylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
石竹;瞿麦;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI ZHU;QU MAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Pink;Lilac Pink
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
118-58-1BENZYL SALICYLATEBenzoic acid, 2-hydroxy-, phenylmethyl esterBenzyl 2-hydroxybenzoateBenzyl o-hydroxybenzoateNSC 6647Phenylmethyl 2-hydroxybenzoateSalicylic Acid Benzyl EsterSalicylsaeurebenzylester112380_ALDRICH2-Hydroxybenzoic Acid Benzyl Ester2-Hydroxybenzoic acid, phenylmethyl ester4-10-00-00157 (Beilstein Handbook Reference)84260_FLUKAAC-11580AC1L1QU8AC1Q7885AC1Q792PACMC-1BQMEAI3-00517AJ-20419AK113973AKOS015915010AN-22785ANW-17146AS-12902AX8116203BIDD:ER0019BRN 2115365Benzoic acid, hydroxy-, phenylmethyl esterBenzyl O-HydroxybenzeneBenzyl salicylate, 98%Benzyl salicylate, >=98%, FGBenzyl salicylate, analytical standardBenzyl salicylate, purum, >=99.0% (GC)Benzyle salicylateC-35193CAS-118-58-1CC-24496CCRIS 4749CHEMBL460124CJ-03102DSSTox_CID_4598DSSTox_GSID_24598DSSTox_RID_77462DTXSID1024598EC 204-262-9EINECS 204-262-9FCH2703757FEMA 2151FEMA No. 2151FT-0654421HMS2268I12I14-6949InChI=1/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10HJ-003850KB-75440KSC167S5LMCULE-2477442780MFCD00020034MLS002415718MolPort-001-792-256NCGC00091411-01NCGC00091411-02NCGC00091411-03NCGC00256928-01NCGC00259418-01RT-000472S0009SBB058754SCHEMBL15573SMR000112465ST24030145ST50405469ST5405469Salicyclic acid, benzyl esterTox21_201869Tox21_303046UNII-WAO5MNK9TUW215104_ALDRICHWAO5MNK9TUZ19703595ZB011271ZCTQGTTXIYCGGC-UHFFFAOYSA-NZINC00388079ZINC388079salicylic acid benzyl金银花Lonicera japonicaLonicera confuse2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal石竹;瞿麦;SHI ZHU;QU MAIChinese Pink;Lilac Pink
Cross References
Trusted external identifiers retained for this final record.
Cas
118-58-1
Herb
HBIN048347HBIN017883
Npass
NPC233282
Tcmid
2297
Tcmsp
MOL003506
Sym Map
SMIT05565SMIT14455
Pub Chem
8363
Tcmbank
TCMBANKIN058357TCMBANKIN015503TCMBANKIN051181
Etcm Ingredient
Benzyl salicylate
Itcmdb Generated
ITX-INGREDIENT-8C214BF825F2ITX-INGREDIENT-D0EFB23750EBITX-INGREDIENT-D272DCE8DE8C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.8163
Jx
1.95067
Jy
2.0331
Bic
0.60645
Cic
1.27115
Phi
3.64775
Sic
0.68901
Log D
3.018
Sc 0
17
Sc 1
18
Sc 2
23
Type
Other ingredients
Alog P
3.026
Chi 0
12.0876
Chi 1
8.27085
Chi 2
6.98426
In Ch I
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2
Mol Wt
228.247
Pmi X
55.5763
Cas Id
118-58-1
Energy
27.61
Sc 3 C
4
Sc 3 P
28
Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
Zagreb
82
37 Flag
37
Chi 3 C
0.81161
Chi 3 P
5.66372
Chi V 0
9.16696
Chi V 1
5.26211
Chi V 2
3.57888
C Count
14
Kappa 1
13.4321
Kappa 2
6.80529
Kappa 3
4
Mol Log P
2.749200000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
63.892
Chi 3 Ch
0
Dipole X
0.36205
Dipole Y
-2.18642
Dipole Z
-0.00025
Iac Mean
1.37255
In Ch Ikey
ZCTQGTTXIYCGGC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
7.81350697.814
Suppress
0
Tcm Name
金银花
Admet Bbb
0.037
Chi V 3 C
0.29623
Chi V 3 P
2.33671
Es Sum D O
11.656
Es Sum T N
0
E Adj Equ
190.962
E Adj Mag
254.084
Hba Count
2
Hbd Count
1
Iac Total
39.804
Jurs Rasa
0.79717
Jurs Rncg
0.24879
Jurs Rncs
9.91639
Jurs Rpcg
0.54851
Jurs Rpcs
4.90179
Jurs Rpsa
0.20282
Jurs Sasa
409.625
Jurs Tasa
326.543
Jurs Tpsa
83.0816
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
67.5667
Shadow Xz
37.161
Shadow Yz
19.5742
Shadow Nu
3.88373
Tcm Name2
Lonicera japonica
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/benzyl salicylate.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
2.21618
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
9.477
Es Sum Ss O
5.096
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.5135
Kappa 2 Am
5.38601
Kappa 3 Am
2.99668
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
15.722
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.032
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.522
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-323.159
Jurs Dpsa 3
45.1927
Jurs Fnsa 1
0.89445
Jurs Fnsa 2
-1.29452
Jurs Fnsa 3
-0.09705
Jurs Fpsa 1
0.10554
Jurs Fpsa 2
0.05688
Jurs Fpsa 3
0.01328
Jurs Pnsa 1
366.392
Jurs Pnsa 2
-530.265
Jurs Pnsa 3
-39.7501
Jurs Ppsa 1
43.2332
Jurs Ppsa 3
5.44264
Jurs Wnsa 1
150.083
Jurs Wnsa 2
-217.21
Jurs Wnsa 3
-16.2826
Jurs Wpsa 1
17.7094
Jurs Wpsa 3
2.22944
Num Pi Bonds
0
Tcm Name En
Lonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
47.046
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.202
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
3
Num H Donors
1
Admet Alog P98
3.026
Admet Ext Ppb
2.94458
Drug Likeness
0.821
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
0
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
3.42661
Shadow Xyfrac
0.69128
Shadow Xzfrac
0.82752
Shadow Yzfrac
0.77777
Strain Energy
29.79
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
228.079
Molecular Sasa
422.749
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2062
Shadow Ylength
7.40119
Shadow Zlength
3.40038
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
Molecular Savol
375.105
Molecule Weight
228.26
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.04185
Admet Solubility
-3.234
Canonical Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
Herb Alias Names
BENZYL SALICYLATE118-58-1Benzyl 2-hydroxybenzoateBenzyl o-hydroxybenzoateSalicylic Acid Benzyl EsterSalicylic acid, benzyl esterPhenylmethyl 2-hydroxybenzoateBenzoic acid, 2-hydroxy-, phenylmethyl esterSalicylsaeurebenzylesterNSC 6647
Minimized Energy
-2.18
Molecular Weight
228.080
Molecular Volume
173.9
Molecular Weight
228.24 g/mol
Molecule Formula
C14H12O3
Num Macro Chains
0
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.252
Admet Ext Hepatotoxic
-8.95693
Admet Unknown Alog P98
0
Molecular Surface Area
231.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.201
Admet Ext Ppb Applicability#Md
9.76908
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.97522
Admet Ext Ppb Applicability#Mdpvalue
0.948224
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
9.30024
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.400195
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.313418
Quantitative Estimate Of Drug Likeness（Qed）
0.821