Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10871
- Core Entity Id
- 15247
- Source Entity Count
- 1
- Preferred Name
- Ann
- Name En
- Pubchem Id
- 3783514
- Smiles Canonical
- COC1=CC=C(C=C1)C(=O)O
- Molecular Formula
- C8H7O3-
- Molecular Weight
- 151.1410
- Inchikey
- ZEYHEAKUIGZSGI-UHFFFAOYSA-M
- Inchi
- InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
- Isomeric Smiles
- COC1=CC=C(C=C1)C(=O)O
- Cas Id
- Ob Score
- 29.6850
- Mol Logp
- 0.0587
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6000
- Polar Surface Area
- 46.5300
- Molecular Volume
- 118.3300
- Alogp
- 1.4430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ANN
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anisicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anisicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anisicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ann
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ann
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ann
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
anisic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归;八角茴香;白木香;褐色钟花树;飞机草;水茴香;水茴香;台湾蒲公英;茴香茎叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria sinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
100-09-4
Role
alias
Source
HERB_v2
Preferred
No
Name
100-09-4
Role
alias
Source
TCMBank
Preferred
No
Name
100-09-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
10550_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
117390_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
1335-08-6
Role
alias
Source
TCMBank
Preferred
No
Name
16285-97-5
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-00346 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Anisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Anisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Anisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-METHOXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-METHOXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxybenzoic acidanion
Role
alias
Source
TCMBank
Preferred
No
Name
4-anisate
Role
alias
Source
TCMBank
Preferred
No
Name
4-anisate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-anisate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxybenzoate, 4
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxybenzoate, 4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxybenzoate, 4
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methyoxybenzoate ion
Role
alias
Source
TCMBank
Preferred
No
Name
84688_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A800042
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MX20M
Role
alias
Source
TCMBank
Preferred
No
Name
AE-848/32075009
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00893
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS018080
Role
alias
Source
TCMBank
Preferred
No
Name
ANISIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANISIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
ANISIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
ANISIC ACID, PARA
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANISIC ACID, PARA
Role
alias
Source
TCMBank
Preferred
No
Name
ANISIC ACID, PARA
Role
alias
Source
HERB_v2
Preferred
No
Name
Anisic acid, p-isomer
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM23435
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM23435
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM23435
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0508910
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
C02519
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16639
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16639
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16639
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:40813
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-02856
Role
alias
Source
TCMBank
Preferred
No
Name
Draconic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Draconic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Draconic acid
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-818-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 215-618-8
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina 4-methoxybenzoova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Methoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methoxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_004706
Role
alias
Source
TCMBank
Preferred
No
Name
NSC32742
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7926
Role
alias
Source
TCMBank
Preferred
No
Name
Q27102009
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27102009
Role
alias
Source
HERB_v2
Preferred
No
Name
ST5213868
Role
alias
Source
TCMBank
Preferred
No
Name
W394505_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZB010665
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Anisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methoxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-anisate
Role
alias
Source
TCMBank
Preferred
No
Name
p-anisate
Role
alias
Source
HERB_v2
Preferred
No
Name
p-anisate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-methoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
p-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
p-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-anisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-anisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Anisicacidanisic acid当归;八角茴香;白木香;褐色钟花树;飞机草;水茴香;水茴香;台湾蒲公英;茴香茎叶沉香Aquilaria sinensisDANG GUICHEN XIANGChinese Angelica100-09-410550_FLUKA117390_ALDRICH1335-08-616285-97-54-10-00-00346 (Beilstein Handbook Reference)4-Anisic acid4-METHOXYBENZOIC ACID4-Methoxybenzoate4-Methoxybenzoic acidanion4-anisate4-methoxybenzoate, 44-methyoxybenzoate ion84688_FLUKAA800042AC1MX20MAE-848/32075009AI3-00893AIDS018080ANISIC ACID, PARAAnisic acid, p-isomerBDBM23435BRN 0508910Benzoic acid, 4-methoxy-C02519CHEBI:16639CHEBI:40813CJ-02856Draconic acidEINECS 202-818-5EINECS 215-618-8InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10Kyselina 4-methoxybenzoova [Czech]Methoxybenzoic acidNCIOpen2_004706NSC32742NSC7926Q27102009ST5213868W394505_ALDRICHZB010665p-Anisic acidp-Methoxybenzoic acidp-anisatep-methoxybenzoatepara-anisic acid5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
100-09-4
Herb
HBIN016183HBIN016201HBIN038779
Npass
NPC59405NPC61779
Tcmid
12843060933589
Tcmsp
MOL005125
Sym Map
SMIT06927SMIT14316SMIT19094
Tcm Id
113081130912240122411410614107155361554315544174681746917470213932139424936
Pub Chem
37835147478
Tcmbank
TCMBANKIN009835TCMBANKIN051826TCMBANKIN061812
Drug Bank
DB02795
Itcmdb Generated
ITX-INGREDIENT-04E90AD4002BITX-INGREDIENT-30DC9A6A2BCDITX-INGREDIENT-9CBC423E6976
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
2.80992
Jy
2.94767
Bic
0.69931
Cic
0.72727
Phi
2.35542
Sic
0.78977
Log D
-0.017
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
1.443
Chi 0
8.26758
Chi 1
5.23638
Chi 2
4.43307
In Ch I
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
Mol Wt
151.141152.149
Pmi X
20.67720.882
Energy
14.6615.25
Sc 3 C
3
Sc 3 P
16
Smiles
COC1=CC=C(C=C1)C(=O)Oc1([H])c(OC([H])([H])[H])c([H])c([H])c(C(O[H])=O)c1[H]c1([H])c([H])c(OC([H])([H])[H])c([H])c([H])c1C(O[H])=O
Zagreb
50
37 Flag
37
Chi 3 C
0.70412
Chi 3 P
3.41157
Chi V 0
6.07311
Chi V 1
3.11147
Chi V 2
2.03365
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
0.058699999999999861.3934
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
39.279
Chi 3 Ch
0
Dipole X
-0.02858-1.2467
Dipole Y
0.733561.47014
Dipole Z
0.000350.00046
Iac Mean
1.47135
In Ch Ikey
ZEYHEAKUIGZSGI-UHFFFAOYSA-MZEYHEAKUIGZSGI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.68529.68520129.68520142
Suppress
0
Tcm Name
当归;八角茴香;白木香;褐色钟花树;飞机草;水茴香;水茴香;台湾蒲公英;茴香茎叶沉香
Admet Bbb
-0.452
Chi V 3 C
0.19701
Chi V 3 P
1.33696
Es Sum D O
10.359
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
0
Iac Total
27.9557
Jurs Rasa
0.58430.59191
Jurs Rncg
0.31972
Jurs Rncs
7.194137.67373
Jurs Rpcg
0.63915
Jurs Rpcs
6.020556.48367
Jurs Rpsa
0.408080.41569
Jurs Sasa
304.642306.847
Jurs Tasa
178.005181.628
Jurs Tpsa
125.219126.637
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.703144.9408
Shadow Xz
28.358328.386
Shadow Yz
15.569815.5854
Shadow Nu
3.037123.04006
Tcm Name2
Aquilaria sinensisDANG GUI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/491.mol2/TCM_database/5.理气药(22-22)/沉香/Aquilaria sinensis/Structure/anisic acid.mol2
Reference
2, 13, 4473, 4488
Chi V 3 Ch
0
Dipole Mag
1.44651.47042
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
8.507
Es Sum Ss O
4.855
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.91193
Kappa 2 Am
3.27476
Kappa 3 Am
1.86277
Num Hdonors
01
Num Chains
3
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
6.231
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.931
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.924
Es Sum S Ch3
1.537
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-132.948-137.023
Jurs Dpsa 3
45.633246.0316
Jurs Fnsa 1
0.716630.72489
Jurs Fnsa 2
-0.78303-0.79205
Jurs Fnsa 3
-0.12775-0.13103
Jurs Fpsa 1
0.27510.28336
Jurs Fpsa 2
0.124830.12858
Jurs Fpsa 3
0.020070.02097
Jurs Pnsa 1
219.897220.833
Jurs Pnsa 2
-240.269-241.29
Jurs Pnsa 3
-39.1973-39.9156
Jurs Ppsa 1
83.809686.9494
Jurs Ppsa 3
6.115926.43583
Jurs Wnsa 1
67.274967.4748
Jurs Wnsa 2
-73.5073-73.7256
Jurs Wnsa 3
-12.0276-12.16
Jurs Wpsa 1
25.531926.6802
Jurs Wpsa 3
1.863161.97481
Num Pi Bonds
0
Tcm Name En
CHEN XIANGChinese Angelica
Level1 Name
5.理气药(22-22)
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
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
1.443
Admet Ext Ppb
-1.12607
Drug Likeness
0.60.696
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
23
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.879591.88267
Shadow Xyfrac
0.727560.73141
Shadow Xzfrac
0.80769
Shadow Yzfrac
0.77037
Strain Energy
15.7516.34
Es Count Ss Ch2
0
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
152.047
Molecular Sasa
318.846
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.326410.3364
Shadow Ylength
5.944225.95019
Shadow Zlength
3.400053.40006
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C(=O)OCOC1=CC=C(C=C1)C(=O)[O-]
Molecular Savol
282.339
Molecule Weight
152.16
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.12119
Admet Solubility
-1.569
Canonical Smiles
COC1=CC=C(C=C1)C(=O)OCOC1=CC=C(C=C1)C(=O)[O-]
Herb Alias Names
4-Methoxybenzoatep-anisatep-methoxybenzoateMethoxybenzoic acid4-anisate4-methoxybenzoate, 4BDBM23435CHEBI:16639Q27102009
Minimized Energy
-1.09
Molecular Volume
118.33118.67
Molecular Weight
152.147152.15
Molecule Formula
C8H8O3
Num Macro Chains
0
Molecular Formula
C8H8O3
Molecular Formula
C8H7O3-C8H8O3
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
2
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.607
Admet Ext Hepatotoxic
-2.82658
Admet Unknown Alog P98
0
Molecular Surface Area
163.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.266
Admet Ext Ppb Applicability#Md
9.12226
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3898
Admet Ext Ppb Applicability#Mdpvalue
0.994518
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
9.36563
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.064168
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.285152