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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14206
- Core Entity Id
- 18958
- Source Entity Count
- 1
- Preferred Name
- Chelidonicacid
- Name En
- Pubchem Id
- 4678324
- Smiles Canonical
- O=C(O)c1cc(=O)cc(C(=O)O)o1
- Molecular Formula
- C7H2O6-2
- Molecular Weight
- 182.0870
- Inchikey
- PBAYDYUZOSNJGU-UHFFFAOYSA-L
- Inchi
- InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2
- Isomeric Smiles
- C1=C(OC(=CC1=O)C(=O)[O-])C(=O)[O-]
- Cas Id
- Ob Score
- 60.4422
- Mol Logp
- -2.6332
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4940
- Polar Surface Area
- 100.9000
- Molecular Volume
- 123.8200
- Alogp
- -0.4790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chelidonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chelidonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chelidonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chelidonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chelidonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白屈菜;小百部;铃兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI QU CAI;XIAO BAI BU;LING LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Greater CeIandine ;Officinal Asparagus . ;Lily of Valley
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,6-Dicarboxyl-4-pyrone
Role
alias
Source
TCMBank
Preferred
No
Name
22500_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
382272_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-Oxo-1,4-pyran-2,6-dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Oxo-4H-pyran-2,6-dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-ketopyran-2,6-dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-oxo-4H-pyran-2,6-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-oxo-4H-pyran-2,6-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-oxopyran-2,6-dicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
4-oxopyran-2,6-dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Pyran-2,6-dicarboxylic acid, 4-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-08-00646 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
99-32-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NF5P1
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-19253
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS009896
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0163607
Role
alias
Source
TCMBank
Preferred
No
Name
C08476
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00939
Role
alias
Source
TCMBank
Preferred
No
Name
Compound XI* (Cherry and Hageman)
Role
alias
Source
TCMBank
Preferred
No
Name
Compound xi*
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50975456
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50975456
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 202-749-0
Role
alias
Source
TCMBank
Preferred
No
Name
I04-10436
Role
alias
Source
TCMBank
Preferred
No
Name
Jerva acid
Role
alias
Source
TCMBank
Preferred
No
Name
Jervaic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Jervasic acid
Role
alias
Source
TCMBank
Preferred
No
Name
NSC3979
Role
alias
Source
TCMBank
Preferred
No
Name
SBB000242
Role
alias
Source
TCMBank
Preferred
No
Name
TimTec1_001281
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T6O DVJ BVQ FVQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZB004336
Role
alias
Source
TCMBank
Preferred
No
Name
chelidonate
Role
alias
Source
HERB_v2
Preferred
No
Name
chelidonate
Role
alias
Source
TCMBank
Preferred
No
Name
chelidonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
chelidonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Pyrone-2,6-dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Chelidonic Acid白屈菜;小百部;铃兰BAI QU CAI;XIAO BAI BU;LING LANGreater CeIandine ;Officinal Asparagus . ;Lily of Valley2,6-Dicarboxyl-4-pyrone22500_FLUKA382272_ALDRICH4-Oxo-1,4-pyran-2,6-dicarboxylic acid4-Oxo-4H-pyran-2,6-dicarboxylic acid4-ketopyran-2,6-dicarboxylic acid4-oxo-4H-pyran-2,6-dicarboxylate4-oxopyran-2,6-dicarboxylate4-oxopyran-2,6-dicarboxylic acid4H-Pyran-2,6-dicarboxylic acid, 4-oxo-5-18-08-00646 (Beilstein Handbook Reference)99-32-1AC1NF5P1AI3-19253AIDS009896BRN 0163607C08476CJ-00939Compound XI* (Cherry and Hageman)Compound xi*DTXSID50975456EINECS 202-749-0I04-10436Jerva acidJervaic acidJervasic acidNSC3979SBB000242TimTec1_001281WLN: T6O DVJ BVQ FVQZB004336chelidonategamma-Pyrone-2,6-dicarboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020273
Npass
NPC154594
Tcmid
307653501
Sym Map
SMIT14632SMIT19133
Tcm Id
15579
Pub Chem
4678324
Tcmbank
TCMBANKIN052518TCMBANKIN058096
Etcm Ingredient
Chelidonic acid
Itcmdb Generated
ITX-INGREDIENT-1B6E45AD7486ITX-INGREDIENT-2B49A056DEBFITX-INGREDIENT-8E02318DA0B3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.71929
Jx
2.76632
Jy
3.00642
Bic
0.65212
Cic
0.98114
Phi
2.4718
Sic
0.73485
Log D
-3.427
Sc 0
13
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
-0.479
Chi 0
10.0081
Chi 1
6.0029
Chi 2
5.82047
In Ch I
InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2
Mol Wt
182.087
Pmi X
71.2206
Energy
7.6
Sc 3 C
5
Sc 3 P
20
Smiles
C1(C(=O)O[H])=C([H])C(=O)C([H])=C(C(=O)O[H])O1C1=C(OC(=CC1=O)C(=O)O)C(=O)O
Zagreb
62
Chi 3 C
1.28867
Chi 3 P
3.90135
Chi V 0
6.18212
Chi V 1
3.12253
Chi V 2
2.13191
Kappa 1
11.0769
Kappa 2
4.48148
Kappa 3
3
Mol Log P
-2.6332
Sc 3 Ch
0
Version
v1v1,v2
Alog P Mr
40.427
Chi 3 Ch
0
Dipole X
-1.31252
Dipole Y
-1.36861
Dipole Z
0.00039
Iac Mean
1.54856
In Ch Ikey
PBAYDYUZOSNJGU-UHFFFAOYSA-L
Is Chiral
0
Ob Score
60.442163
Suppress
0
Tcm Name
白屈菜;小百部;铃兰
Admet Bbb
-1.923
Chi V 3 C
0.27717
Chi V 3 P
1.18819
Es Sum D O
31.338
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
4
Hbd Count
0
Iac Total
26.3256
Jurs Rasa
0.19972
Jurs Rncg
0.18573
Jurs Rncs
8.87577
Jurs Rpcg
0.26755
Jurs Rpcs
2.84334
Jurs Rpsa
0.80027
Jurs Sasa
331.348
Jurs Tasa
66.1782
Jurs Tpsa
265.17
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
50.0743
Shadow Xz
27.9054
Shadow Yz
22.3799
Shadow Nu
3.01245
Tcm Name2
BAI QU CAI;XIAO BAI BU;LING LAN
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/1339.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.89625
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
16.779
Es Sum Ss O
4.381
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.45795
Kappa 2 Am
3.3975
Kappa 3 Am
2.15283
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.406
Es Sum Dss C
-5.073
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
-159.381
Jurs Dpsa 3
82.6726
Jurs Fnsa 1
0.7405
Jurs Fnsa 2
-1.30076
Jurs Fnsa 3
-0.21671
Jurs Fpsa 1
0.25949
Jurs Fpsa 2
0.30466
Jurs Fpsa 3
0.0328
Jurs Pnsa 1
245.365
Jurs Pnsa 2
-431.003
Jurs Pnsa 3
-71.8037
Jurs Ppsa 1
85.9833
Jurs Ppsa 3
10.8688
Jurs Wnsa 1
81.3011
Jurs Wnsa 2
-142.812
Jurs Wnsa 3
-23.792
Jurs Wpsa 1
28.4904
Jurs Wpsa 3
3.60136
Num Pi Bonds
0
Tcm Name En
Greater CeIandine ;Officinal Asparagus . ;Lily of Valley
Admet Psa 2 D
102.463
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
6
Num H Donors
2
Admet Alog P98
-0.479
Admet Ext Ppb
-9.3282
Drug Likeness
0.494
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
5
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
6
Num Fragments
1
Num Hydrogens
4
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.24197
Shadow Xyfrac
0.5796
Shadow Xzfrac
0.80128
Shadow Yzfrac
0.78036
Strain Energy
7.73
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
184.001
Molecular Sasa
318.135
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2426
Shadow Ylength
8.43471
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
C1=C(OC(=CC1=O)C(=O)[O-])C(=O)[O-]
Molecular Savol
287.152
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.71787
Admet Solubility
-0.189
Canonical Smiles
C1=C(OC(=CC1=O)C(=O)[O-])C(=O)[O-]
Herb Alias Names
chelidonateDTXSID509754564-oxo-4H-pyran-2,6-dicarboxylate
Minimized Energy
-0.13
Molecular Weight
184.000
Molecular Volume
123.82
Molecular Weight
184.1 g/mol184.103
Molecule Formula
C7H4O6
Num Macro Chains
0
Molecular Formula
C7H4O6
Molecular Formula
C7H4O6
Molecular Formula
C7H2O6-2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
174.203
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.67
Admet Ext Hepatotoxic
-3.79358
Admet Unknown Alog P98
0
Molecular Surface Area
169.02
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
6
Molecular Polar Surface Area
100.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.547
Admet Ext Ppb Applicability#Md
9.42683
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3824
Admet Ext Ppb Applicability#Mdpvalue
0.982508
Molecular Fractional Polar Surface Area
0.596
Admet Ext Hepatotoxic Applicability#Md
7.62319
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001269
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.957816
Quantitative Estimate Of Drug Likeness（Qed）
0.672