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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12509
- Core Entity Id
- 17073
- Source Entity Count
- 1
- Preferred Name
- Dob
- Name En
- Pubchem Id
- 1491
- Smiles Canonical
- C1=CC(=C(C=C1O)O)C(=O)O
- Molecular Formula
- C11H16BrNO2
- Molecular Weight
- 154.1210
- Inchikey
- FXMWUTGUCAKGQL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
- Isomeric Smiles
- C1=CC(=C(C=C1O)O)C(=O)O
- Cas Id
- Ob Score
- 88.1840
- Mol Logp
- 0.7960
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5590
- Polar Surface Area
- 77.7600
- Molecular Volume
- 111.1300
- Alogp
- 0.9750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dob
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-resorcylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-resorcylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
DOB
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dob
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dob
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dob
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
beta-Resorcylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
刺槐花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI HUAI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BIack Locust FIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Resorcinolic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dhba
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dhba
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dhba
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Dihydroxy-benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-dihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dimethoxy-4-bromoamphetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dimethoxy-4-bromoamphetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
32156-26-6
Role
alias
Source
HERB_v2
Preferred
No
Name
32156-26-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
37530_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-01420 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Bromo-2,5-dimethoxyamphetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Bromo-2,5-dimethoxyamphetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Bromo-2,5-dimethoxyphenylisopropylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Bromo-2,5-dimethoxyphenylisopropylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Carboxyresorcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Carboxyresorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Carboxyresorcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxysalicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxysalicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxysalicylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
64638-07-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
64638-07-9
Role
alias
Source
HERB_v2
Preferred
No
Name
89-86-1
Role
alias
Source
HERB_v2
Preferred
No
Name
89-86-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
89-86-1
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24366
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-018062
Role
alias
Source
TCMBank
Preferred
No
Name
BRA
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1946213
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brolamfetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brolamfetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Brolamfetamine [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Brolamfetamine [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
D109401_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-946-9
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090922-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090922-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 13564
Role
alias
Source
TCMBank
Preferred
No
Name
NSC4740
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_259729
Role
alias
Source
TCMBank
Preferred
No
Name
RESORCYLIC ACID, BETA
Role
alias
Source
TCMBank
Preferred
No
Name
STK299216
Role
alias
Source
TCMBank
Preferred
No
Name
W379808_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Resorcinolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Resorcinolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Resorcylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
bromoamphetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
bromoamphetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-2,5-Dimethoxy-4-bromoamphetamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-2,5-Dimethoxy-4-bromoamphetamine
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxysalicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxysalicylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxysalicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-resorcylicacid
Role
alias
Source
TCMBank
Preferred
No
Name
2, 4-dihydroxy benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
胖大海
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Seed of Boat-fruited Sterculia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Beta-resorcylic acid刺槐花CI HUAI HUABIack Locust FIower.beta.-Resorcinolic acid1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine2,4-Dhba2,4-Dihydroxy-benzoic acid2,4-Dihydroxybenzoic acid2,5-Dimethoxy-4-bromoamphetamine32156-26-637530_FLUKA4-10-00-01420 (Beilstein Handbook Reference)4-Bromo-2,5-dimethoxyamphetamine4-Bromo-2,5-dimethoxyphenylisopropylamine4-Carboxyresorcinol4-Hydroxysalicylic acid64638-07-989-86-1AI3-24366AIDS-018062BRABRN 1946213Benzoic acid, 2,4-dihydroxy-BrolamfetamineBrolamfetamine [INN]D109401_ALDRICHEINECS 201-946-9InChI=1/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11NCGC00090922-01NCGC00090922-02NSC 13564NSC4740Oprea1_259729RESORCYLIC ACID, BETASTK299216W379808_ALDRICHbeta-Resorcinolic acidbromoamphetaminedl-2,5-Dimethoxy-4-bromoamphetaminep-Hydroxysalicylic acidβ-resorcylicacid2, 4-dihydroxy benzoic acid胖大海Seed of Boat-fruited Sterculia9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
89-86-1
Herb
HBIN018246HBIN024349
Npass
NPC241089
Tcmid
1862731906
Tcmsp
MOL004418
Sym Map
SMIT06342
Pub Chem
149162065
Tcmbank
TCMBANKIN031454TCMBANKIN058173TCMBANKIN017232
Etcm Ingredient
2, 4-dihydroxy benzoic acid
Itcmdb Generated
ITX-INGREDIENT-78B6E40C3280ITX-INGREDIENT-2148853CFA37ITX-INGREDIENT-F236D2A43E08
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
3.07635
Jy
3.2351
Bic
0.72829
Cic
0.61408
Phi
1.99841
Sic
0.82249
Log D
-0.872
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
0.975
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80338
In Ch I
InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
Mol Wt
154.121274.158
Pmi X
32.7032
Energy
15.58
Sc 3 C
4
Sc 3 P
17
Smiles
C1=CC(=C(C=C1O)O)C(=O)Oc1([H])c(C(=O)O[H])c(O[H])c([H])c(O[H])c1[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
5.48194
Chi V 1
2.86297
Chi V 2
2.0066
C Count
7
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
0.79599999999999982.356
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
36.204
Chi 3 Ch
0
Dipole X
2.4976
Dipole Y
-0.96959
Dipole Z
-0.00047
Iac Mean
1.54856
In Ch Ikey
FXMWUTGUCAKGQL-UHFFFAOYSA-NUIAFKZKHHVMJGS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
88.18488.1840417588.184042
Suppress
0
Tcm Name
刺槐花
Admet Bbb
-1.114
Chi V 3 C
0.25689
Chi V 3 P
1.21172
Es Sum D O
10.291
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
2
Iac Total
26.3256
Jurs Rasa
0.35658
Jurs Rncg
0.26049
Jurs Rncs
13.5649
Jurs Rpcg
0.55149
Jurs Rpcs
5.59437
Jurs Rpsa
0.64341
Jurs Sasa
287.87
Jurs Tasa
102.649
Jurs Tpsa
185.221
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
43.1925
Shadow Xz
25.4983
Shadow Yz
17.7283
Shadow Nu
2.78605
Tcm Name2
CI HUAI HUA
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/7293.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.6792
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
26.102
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.87235
Kappa 2 Am
2.79237
Kappa 3 Am
1.61626
Num Hdonors
13
Num Chains
4
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
3.305
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.813
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.22
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
-227.005
Jurs Dpsa 3
63.9889
Jurs Fnsa 1
0.89428
Jurs Fnsa 2
-1.23872
Jurs Fnsa 3
-0.20636
Jurs Fpsa 1
0.10571
Jurs Fpsa 2
0.0561
Jurs Fpsa 3
0.01593
Jurs Pnsa 1
257.437
Jurs Pnsa 2
-356.587
Jurs Pnsa 3
-59.4023
Jurs Ppsa 1
30.4323
Jurs Ppsa 3
4.58661
Jurs Wnsa 1
74.1083
Jurs Wnsa 2
-102.651
Jurs Wnsa 3
-17.1001
Jurs Wpsa 1
8.76053
Jurs Wpsa 3
1.32034
Num Pi Bonds
0
Tcm Name En
BIack Locust FIower
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
79.747
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
3
Es Count Ss O
0
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
4
Num H Donors
3
Admet Alog P98
0.975
Admet Ext Ppb
-6.78433
Drug Likeness
0.5590.916
Es Count Aa Ch
3
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
6
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.85962
Shadow Xyfrac
0.66904
Shadow Xzfrac
0.79166
Shadow Yzfrac
0.76507
Strain Energy
16.33
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
154.027
Molecular Sasa
301.931
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.47283
Shadow Ylength
6.81509
Shadow Zlength
3.40008
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1O)O)C(=O)OCC(CC1=CC(=C(C=C1OC)Br)OC)N
Molecular Savol
269.785
Molecule Weight
154.13
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.2988
Admet Solubility
-0.631
Canonical Smiles
C1=CC(=C(C=C1O)O)C(=O)OCC(CC1=CC(=C(C=C1OC)Br)OC)N
Herb Alias Names
2,4-dihydroxybenzoic acid89-86-14-Carboxyresorcinol4-Hydroxysalicylic acidBenzoic acid, 2,4-dihydroxy-p-Hydroxysalicylic acidbeta-Resorcinolic acid2,4-Dhba2,4-Dihydroxy-benzoic acid
Minimized Energy
-0.75
Molecular Weight
154.030
Molecular Volume
111.13
Molecular Weight
154.12154.12 g/mol
Num Macro Chains
0
Molecular Formula
C7H6O4
Molecular Formula
C7H6O4
Molecular Formula
C11H16BrNO2C7H6O4
Num Rotatable Bonds
14
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
1
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.706
Admet Ext Hepatotoxic
-0.448752
Admet Unknown Alog P98
0
Molecular Surface Area
150.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.496
Admet Ext Ppb Applicability#Md
9.69043
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3132
Admet Ext Ppb Applicability#Mdpvalue
0.958856
Molecular Fractional Polar Surface Area
0.517
Admet Ext Hepatotoxic Applicability#Md
7.80878
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.012166
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.929004
Quantitative Estimate Of Drug Likeness（Qed）
0.559