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Herb: 2Ingredient: 1Target: 8Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26167
- Core Entity Id
- 32275
- Source Entity Count
- 1
- Preferred Name
- Methyl-beta-resorcylate
- Name En
- Pubchem Id
- 16523
- Smiles Canonical
- COC(=O)c1ccc(O)cc1O
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.1480
- Inchikey
- IIFCLXHRIYTHPV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
- Isomeric Smiles
- COC(=O)C1=C(C=C(C=C1)O)O
- Cas Id
- 2150-47-2
- Ob Score
- Mol Logp
- 0.8844
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6110
- Polar Surface Area
- 66.7600
- Molecular Volume
- 126.9000
- Alogp
- 1.2010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-beta-resorcylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl-beta-resorcylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl-beta-resorcylate
Role
preferred
Source
itcmdb_public
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.-Resorcylic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Resorcylic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxybenzoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dihydroxybenzoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2150-47-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2150-47-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL 2,4-DIHYDROXYBENZOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL 2,4-DIHYDROXYBENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002276
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002276
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl beta-resorcylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl beta-resorcylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl b-resorcylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl b-resorcylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2,4-dihydroxybenzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl-beta-resorcylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl-β-resorcylate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺槐花CI HUAI HUABIack Locust FIower.beta.-Resorcylic acid, methyl ester2,4-Dihydroxybenzoic acid methyl ester2150-47-2Benzoic acid, 2,4-dihydroxy-, methyl esterMETHYL 2,4-DIHYDROXYBENZOATEMFCD00002276Methyl beta-resorcylatemethyl b-resorcylatemethyl-β-resorcylate
Cross References
Trusted external identifiers retained for this final record.
Cas
2150-47-2
Herb
HBIN035115HBIN034914
Npass
NPC95309
Tcmid
1470431671
Tcm Id
2742
Pub Chem
16523
Tcmbank
TCMBANKIN026732TCMBANKIN061400
Etcm Ingredient
methyl 2,4-dihydroxybenzoate
Itcmdb Generated
ITX-INGREDIENT-BEFEE6E2B97FITX-INGREDIENT-FF2550753358
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.95847
Jy
3.13702
Bic
0.8129
Cic
0.33333
Phi
2.54404
Sic
0.90701
Log D
0.955
Sc 0
12
Sc 1
12
Sc 2
16
Alog P
1.201
Chi 0
9.13782
Chi 1
5.64706
Chi 2
4.94489
In Ch I
InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
Mol Wt
168.148
Pmi X
34.8469
Cas Id
2150-47-2
Energy
15.16
Sc 3 C
4
Sc 3 P
19
Smiles
c1(O[H])c([H])c(O[H])c(C(=O)OC([H])([H])[H])c([H])c1[H]
Zagreb
56
Chi 3 C
0.89616
Chi 3 P
3.8727
Chi V 0
6.44297
Chi V 1
3.25174
Chi V 2
2.19303
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.49307
Mol Log P
0.8843999999999996
Sc 3 Ch
0
Alog P Mr
40.973
Chi 3 Ch
0
Dipole X
-3.30347
Dipole Y
1.51264
Dipole Z
0.00058
Iac Mean
1.52192
In Ch Ikey
IIFCLXHRIYTHPV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
刺槐花
Admet Bbb
-0.857
Chi V 3 C
0.25292
Chi V 3 P
1.38662
Es Sum D O
10.881
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
2
Iac Total
30.4386
Jurs Rasa
0.54182
Jurs Rncg
0.26289
Jurs Rncs
13.6895
Jurs Rpcg
0.50967
Jurs Rpcs
4.67774
Jurs Rpsa
0.45817
Jurs Sasa
315.155
Jurs Tasa
170.759
Jurs Tpsa
144.396
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.0013
Shadow Xz
30.1525
Shadow Yz
18.3287
Shadow Nu
3.23776
Tcm Name2
CI HUAI HUA
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/5837.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.63331
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
18.011
Es Sum Ss O
4.376
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.86285
Kappa 2 Am
3.44455
Kappa 3 Am
1.89254
Num Hdonors
2
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
3.661
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.35
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.632
Es Sum S Ch3
1.216
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-123.867
Jurs Dpsa 3
54.62
Jurs Fnsa 1
0.69651
Jurs Fnsa 2
-0.956
Jurs Fnsa 3
-0.15002
Jurs Fpsa 1
0.30348
Jurs Fpsa 2
0.17568
Jurs Fpsa 3
0.02329
Jurs Pnsa 1
219.511
Jurs Pnsa 2
-301.287
Jurs Pnsa 3
-47.2778
Jurs Ppsa 1
95.6444
Jurs Ppsa 3
7.34227
Jurs Wnsa 1
69.1801
Jurs Wnsa 2
-94.9522
Jurs Wnsa 3
-14.8999
Jurs Wpsa 1
30.1428
Jurs Wpsa 3
2.31395
Num Pi Bonds
0
Tcm Name En
BIack Locust FIower
Admet Psa 2 D
67.861
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
2
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
4
Num H Donors
2
Admet Alog P98
1.201
Admet Ext Ppb
-6.59873
Drug Likeness
0.611
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
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.99935
Shadow Xyfrac
0.62397
Shadow Xzfrac
0.80555
Shadow Yzfrac
0.77142
Strain Energy
16.37
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
168.042
Molecular Sasa
328.481
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0087
Shadow Ylength
6.98788
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
COC(=O)C1=C(C=C(C=C1)O)O
Molecular Savol
291.471
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.35106
Admet Solubility
-1.148
Canonical Smiles
COC(=O)C1=C(C=C(C=C1)O)O
Herb Alias Names
METHYL 2,4-DIHYDROXYBENZOATE2150-47-22,4-Dihydroxybenzoic acid methyl esterBenzoic acid, 2,4-dihydroxy-, methyl esterMethyl beta-resorcylateMFCD00002276.beta.-Resorcylic acid, methyl esterMethyl-2,4-dihydroxybenzoatemethyl b-resorcylateMethyl .beta.-resorcylate
Minimized Energy
-1.21
Molecular Weight
168.040
Molecular Volume
126.9
Molecular Weight
168.147
Num Macro Chains
0
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.958
Admet Ext Hepatotoxic
-2.48835
Admet Unknown Alog P98
0
Molecular Surface Area
174.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.366
Admet Ext Ppb Applicability#Md
10.7012
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8507
Admet Ext Ppb Applicability#Mdpvalue
0.640872
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
9.48644
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000433
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.236638
Quantitative Estimate Of Drug Likeness（Qed）
0.611