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Herb: 2Ingredient: 1Target: 10Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12027
- Core Entity Id
- 16536
- Source Entity Count
- 1
- Preferred Name
- Barbatic acid
- Name En
- Pubchem Id
- 167666
- Smiles Canonical
- CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC
- Molecular Formula
- C19H20O7
- Molecular Weight
- 360.3620
- Inchikey
- NMKBRSYSHBPUPY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)
- Isomeric Smiles
- CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2575
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5660
- Polar Surface Area
- 113.2900
- Molecular Volume
- 281.9400
- Alogp
- 4.3360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Barbatic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Barbatic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Barbatic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Barbatic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Barbatinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Barbatinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
barbatinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
松萝; 松萝 L; 环节松萝 D
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SONG LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Long Usnea Filament; Diffract Usnea Filament
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17636-16-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
17636-16-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barbatic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barbatic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Barbatinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Barbatinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barbatinsaure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barbatinsaure
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1902081
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1902081
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000563514
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000563514
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS001049103
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001049103
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000386935
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000386935
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Barbatinic acid松萝; 松萝 L; 环节松萝 DSONG LUOLong Usnea Filament; Diffract Usnea Filament17636-16-72-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acidBarbatinsaureBenzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethyl-CHEMBL1902081MLS000563514MLS001049103SMR000386935
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017588HBIN017592
Npass
NPC291049NPC311103
Tcmid
21463064738793
Tcm Id
6427
Pub Chem
167666
Tcmbank
TCMBANKIN055211TCMBANKIN059833
Etcm Ingredient
Barbatic acid
Itcmdb Generated
ITX-INGREDIENT-8F2FB7D05D79ITX-INGREDIENT-CBC1BBE2B394
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2523
Jx
2.40111
Jy
2.52882
Bic
0.63406
Cic
1.44813
Phi
5.69859
Sic
0.69191
Log D
2.866
Sc 0
26
Sc 1
27
Sc 2
40
Alog P
4.336
Chi 0
19.7566
Chi 1
12.0943
Chi 2
11.4026
In Ch I
InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)
Mol Wt
360.3620000000001
Pmi X
126.367
Energy
41.82
Sc 3 C
12
Sc 3 P
54
Smiles
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OCc1([H])c(C([H])([H])[H])c(C(=O)Oc2c(C([H])([H])[H])c(O[H])c(C(O[H])=O)c(C([H])([H])[H])c2[H])c(O[H])c(C([H])([H])[H])c1OC([H])([H])[H]
Zagreb
134
Chi 3 C
2.36579
Chi 3 P
9.64905
Chi V 0
15.1293
Chi V 1
7.75438
Chi V 2
5.97921
Kappa 1
22.2908
Kappa 2
9
Kappa 3
4.54321
Mol Log P
3.257480000000002
Sc 3 Ch
0
Alog P Mr
94.137
Chi 3 Ch
0
Dipole X
2.42354
Dipole Y
-2.05534
Dipole Z
-0.00114
Iac Mean
1.46267
In Ch Ikey
NMKBRSYSHBPUPY-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
松萝; 松萝 L; 环节松萝 D
Chi V 3 C
0.98063
Chi V 3 P
4.24765
Es Sum D O
23.804
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
4
Hbd Count
2
Iac Total
67.2832
Jurs Rasa
0.65073
Jurs Rncg
0.14639
Jurs Rncs
3.57643
Jurs Rpcg
0.25694
Jurs Rpcs
2.54444
Jurs Rpsa
0.34926
Jurs Sasa
547.089
Jurs Tasa
356.01
Jurs Tpsa
191.079
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
103.769
Shadow Xz
48.3814
Shadow Yz
24.7279
Shadow Nu
4.99361
Tcm Name2
SONG LUO
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/802.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
3.17773
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
29.584
Es Sum Ss O
10.47
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.8988
Kappa 2 Am
7.44583
Kappa 3 Am
3.60234
Num Hdonors
3
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.966
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.662
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.101
Es Sum S Ch3
7.613
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-282.376
Jurs Dpsa 3
74.9988
Jurs Fnsa 1
0.75807
Jurs Fnsa 2
-1.86244
Jurs Fnsa 3
-0.11496
Jurs Fpsa 1
0.24192
Jurs Fpsa 2
0.28313
Jurs Fpsa 3
0.02213
Jurs Pnsa 1
414.732
Jurs Pnsa 2
-1018.92
Jurs Pnsa 3
-62.8908
Jurs Ppsa 1
132.356
Jurs Ppsa 3
12.108
Jurs Wnsa 1
226.895
Jurs Wnsa 2
-557.439
Jurs Wnsa 3
-34.4069
Jurs Wpsa 1
72.4107
Jurs Wpsa 3
6.62415
Num Pi Bonds
0
Tcm Name En
Long Usnea Filament; Diffract Usnea Filament
Admet Psa 2 D
114.908
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
2
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
7
Num H Donors
3
Admet Alog P98
4.336
Admet Ext Ppb
2.77893
Drug Likeness
0.566
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
5
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
6
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
3.7839
Shadow Xyfrac
0.67391
Shadow Xzfrac
0.83725
Shadow Yzfrac
0.80193
Strain Energy
38.26
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
360.121
Molecular Sasa
556.781
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.987
Shadow Ylength
9.06456
Shadow Zlength
3.40175
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC
Molecular Savol
491.325
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.00648
Admet Solubility
-4.883
Canonical Smiles
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC
Herb Alias Names
17636-16-72-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acidBenzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethyl-Barbatinic acidSMR000386935BarbatinsaureMLS000563514MLS001049103CHEMBL1902081
Minimized Energy
3.56
Molecular Weight
360.120
Molecular Volume
281.94
Molecular Weight
360.358360.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H20O7
Molecular Formula
C19H20O7
Molecular Formula
C19H20O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.925
Admet Ext Hepatotoxic
4.29204
Admet Unknown Alog P98
0
Molecular Surface Area
380.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.339
Admet Ext Ppb Applicability#Md
11.0981
Fda Maximum Daily Dose (Fdamdd)
0.126
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.918
Admet Ext Ppb Applicability#Mdpvalue
0.435905
Molecular Fractional Polar Surface Area
0.297
Admet Ext Hepatotoxic Applicability#Md
10.5282
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000032
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02489
Quantitative Estimate Of Drug Likeness（Qed）
0.566