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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30672
- Core Entity Id
- 37273
- Source Entity Count
- 1
- Preferred Name
- Proglobeflowery acid
- Name En
- Pubchem Id
- 132759
- Smiles Canonical
- CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C
- Molecular Formula
- C13H16O4
- Molecular Weight
- 236.2670
- Inchikey
- DWHDSRHHYMSXSP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(15)16)7-11(17-3)12(9)14/h4,6-7,14H,5H2,1-3H3,(H,15,16)
- Isomeric Smiles
- CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C
- Cas Id
- 146367-85-3
- Ob Score
- 42.5840
- Mol Logp
- 2.6077
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7880
- Polar Surface Area
- 66.7600
- Molecular Volume
- 193.4500
- Alogp
- 3.0570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Proglobeflowery Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Proglobeflowery acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Proglobeflowery acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Proglobeflowery acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Proglobeflowery acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
146367-85-3
Role
alias
Source
HERB_v2
Preferred
No
Name
146367-85-3
Role
alias
Source
TCMBank
Preferred
No
Name
146367-85-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-4-hydroxy-5-(3'-methyl-2')butylenylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-4-hydroxy-5-(3'-methyl-2')butylenylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxy-4-hydroxy-5-(3'-methyl-2')butylenylbenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:84442
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:84442
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID2085852
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID2085852
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00163361
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00163361
Role
alias
Source
HERB_v2
Preferred
No
Name
proglobeflowery acid
Role
alias
Source
TCMBank
Preferred
No
Name
千屈菜;亚麻;长瓣金莲花;豨莶;胡枝子;荞麦秸;荭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN QU CAI;SUAN JIAO,XI XIAN,YA MA;YA MA;CHANG BAN JIN LIAN HUA;XI XIAN;HU ZHI ZI;QIAO MAI JIE;HONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spiked Loosestrife ;Common Fiax;Langpetal Globeflower ;Common St. PauIswort;Shrub Lespedeza ;Langpetal Globeflower;Common Buckwheat Stem;Prince's-feather
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
146367-85-33-Methoxy-4-hydroxy-5-(3'-methyl-2')butylenylbenzoic acid4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acid4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acidBenzoic acid, 4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)-CHEBI:84442DTXCID2085852DTXSID00163361千屈菜;亚麻;长瓣金莲花;豨莶;胡枝子;荞麦秸;荭草QIAN QU CAI;SUAN JIAO,XI XIAN,YA MA;YA MA;CHANG BAN JIN LIAN HUA;XI XIAN;HU ZHI ZI;QIAO MAI JIE;HONG CAOSpiked Loosestrife ;Common Fiax;Langpetal Globeflower ;Common St. PauIswort;Shrub Lespedeza ;Langpetal Globeflower;Common Buckwheat Stem;Prince's-feather
Cross References
Trusted external identifiers retained for this final record.
Cas
146367-85-3
Herb
HBIN040800
Npass
NPC304794
Tcmid
17888
Tcmsp
MOL007268
Sym Map
SMIT08736
Pub Chem
132759
Tcmbank
TCMBANKIN003409TCMBANKIN057010
Etcm Ingredient
Proglobeflowery acid
Itcmdb Generated
ITX-INGREDIENT-10CE55390D05ITX-INGREDIENT-658B652FF633
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38158
Jx
3.12065
Jy
3.25654
Bic
0.75829
Cic
0.70588
Phi
4.57058
Sic
0.8273
Log D
1.665
Sc 0
17
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
3.057
Chi 0
12.9996
Chi 1
7.95159
Chi 2
7.23422
In Ch I
InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(15)16)7-11(17-3)12(9)14/h4,6-7,14H,5H2,1-3H3,(H,15,16)
Mol Wt
236.267
Pmi X
128.266
Cas Id
146367-85-3
Energy
13.99
Sc 3 C
6
Sc 3 P
27
Smiles
CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C
Zagreb
80
Chi 3 C
1.43403
Chi 3 P
5.28013
Chi V 0
10.1501
Chi V 1
5.21888
Chi V 2
3.97698
Kappa 1
15.0588
Kappa 2
6.80529
Kappa 3
4.30178
Mol Log P
2.6077
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
65.216
Chi 3 Ch
0
Dipole X
0.35876
Dipole Y
4.55389
Dipole Z
-0.00078
Iac Mean
1.40482
In Ch Ikey
DWHDSRHHYMSXSP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.58442.5843477842.584348
Suppress
0
Tcm Name
千屈菜;亚麻;长瓣金莲花;豨莶;胡枝子;荞麦秸;荭草
Admet Bbb
-0.283
Chi V 3 C
0.63454
Chi V 3 P
2.35097
Es Sum D O
10.918
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
2
Hbd Count
1
Iac Total
46.3593
Jurs Rasa
0.62951
Jurs Rncg
0.22111
Jurs Rncs
9.00275
Jurs Rpcg
0.48926
Jurs Rpcs
4.845
Jurs Rpsa
0.37048
Jurs Sasa
435.084
Jurs Tasa
273.891
Jurs Tpsa
161.193
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
71.1202
Shadow Xz
35.0438
Shadow Yz
25.1783
Shadow Nu
3.67174
Tcm Name2
QIAN QU CAI;SUAN JIAO,XI XIAN,YA MA;YA MA;CHANG BAN JIN LIAN HUA;XI XIAN;HU ZHI ZI;QIAO MAI JIE;HONG CAO
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/7036.mol2
Reference
245
Chi V 3 Ch
0
Dipole Mag
4.568
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
18.805
Es Sum Ss O
4.949
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5745
Kappa 2 Am
5.72396
Kappa 3 Am
3.48948
Num Hdonors
2
Num Chains
6
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
2.767
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.83
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.916
Es Sum Dss C
0.061
Es Sum S Ch3
5.273
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-247.659
Jurs Dpsa 3
63.5191
Jurs Fnsa 1
0.78461
Jurs Fnsa 2
-1.27014
Jurs Fnsa 3
-0.12904
Jurs Fpsa 1
0.21538
Jurs Fpsa 2
0.12772
Jurs Fpsa 3
0.01695
Jurs Pnsa 1
341.371
Jurs Pnsa 2
-552.617
Jurs Pnsa 3
-56.1429
Jurs Ppsa 1
93.7122
Jurs Ppsa 3
7.37616
Jurs Wnsa 1
148.525
Jurs Wnsa 2
-240.434
Jurs Wnsa 3
-24.4269
Jurs Wpsa 1
40.7726
Jurs Wpsa 3
3.20924
Num Pi Bonds
0
Tcm Name En
Spiked Loosestrife ;Common Fiax;Langpetal Globeflower ;Common St. PauIswort;Shrub Lespedeza ;Langpetal Globeflower;Common Buckwheat Stem;Prince's-feather
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
0.477
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
3.057
Admet Ext Ppb
1.81392
Drug Likeness
0.788
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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
16
Num Ring Bonds
6
Organic Count
17
Rad Of Gyration
2.37612
Shadow Xyfrac
0.60925
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.79196
Strain Energy
16.64
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
236.105
Molecular Sasa
433.1
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4856
Shadow Ylength
9.34941
Shadow Zlength
3.40046
Admet Bbb Level
2
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C
Molecular Savol
379.666
Molecule Weight
236.29
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.61835
Admet Solubility
-2.919
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C
Herb Alias Names
146367-85-34-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid3-Methoxy-4-hydroxy-5-(3'-methyl-2')butylenylbenzoic acidDTXSID001633614-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)benzoic acidBenzoic acid, 4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)-DTXCID2085852CHEBI:84442
Minimized Energy
-2.65
Molecular Weight
236.100
Molecular Volume
193.45
Molecular Weight
236.26
Num Macro Chains
0
Molecular Formula
C13H16O4
Molecular Formula
C13H16O4
Molecular Formula
C13H16O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.8
Admet Ext Hepatotoxic
-1.11213
Admet Unknown Alog P98
0
Molecular Surface Area
265.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.278
Admet Ext Ppb Applicability#Md
11.9779
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.8607
Admet Ext Ppb Applicability#Mdpvalue
0.09944
Molecular Fractional Polar Surface Area
0.251
Admet Ext Hepatotoxic Applicability#Md
13.6108
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.788