Relationship Network
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Herb: 5Ingredient: 1Target: 11Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25763
- Core Entity Id
- 31831
- Source Entity Count
- 1
- Preferred Name
- Medicagol
- Name En
- Pubchem Id
- 440813
- Smiles Canonical
- C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O
- Molecular Formula
- C16H8O6
- Molecular Weight
- 158.1090
- Inchikey
- OARCEFMISOKEKI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2
- Isomeric Smiles
- C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O
- Cas Id
- 1983-72-8
- Ob Score
- 57.4884
- Mol Logp
- -0.3290
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-methylene-4-oxoglutaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylene-4-oxoglutaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylene-4-oxoglutaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Medicagol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Medicagol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Medicagol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Medicagol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
medicagol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-HYDROXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-1(12),2(10),3,8,13(18),14,16-HEPTAEN-20-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1983-72-8
Role
alias
Source
TCMBank
Preferred
No
Name
1983-72-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1983-72-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylene-4-oxopentanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylene-4-oxopentanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylidene-4-oxopentanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylidene-4-oxopentanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]-benzopyran-6-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-8,9-methylenedioxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-8,9-methylenedioxycoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-8,9-methylenedioxycoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Carboxy-2-oxo-4-pentenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Carboxy-2-oxo-4-pentenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylene-2-oxoglutarate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylene-2-oxoglutarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylene-2-oxoglutaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylene-2-oxoglutaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5OBT39CCC9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5OBT39CCC9
Role
alias
Source
TCMBank
Preferred
No
Name
5OBT39CCC9
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-(1,3)Dioxolo(5,6)benzofuro(3.2-c)(1)benzopyran-6-one, 3-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
7-HYDROXY-5',6'-METHYLENEDIOXYBENZOFURANO(3',2':3,4)COUMARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-HYDROXY-5',6'-METHYLENEDIOXYBENZOFURANO(3',2':3,4)COUMARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-11,12-methylenedioxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-11,12-methylenedioxycoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-5',6'-methylenedioxybenzofurano[3',2':3,4]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-11,12-(methylenedioxy)coumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
AK687091
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032946033
Role
alias
Source
TCMBank
Preferred
No
Name
BG01008083
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:1898
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:1898
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL99941
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10173557
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10173557
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10173557
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12090025
Role
alias
Source
TCMBank
Preferred
No
Name
Medicagol
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1300526
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1300526
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL74591
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5OBT39CCC9
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5OBT39CCC9
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5OBT39CCC9
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC2561256
Role
alias
Source
TCMBank
Preferred
No
Name
g-Methylene-a-ketoglutaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
g-Methylene-a-ketoglutaric acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-methylene-4-oxoglutaric acid16-HYDROXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-1(12),2(10),3,8,13(18),14,16-HEPTAEN-20-ONE16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one1983-72-82-Methylene-4-oxopentanedioic acid2-Methylidene-4-oxopentanedioic acid3-Hydroxy-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-6-one3-Hydroxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]-benzopyran-6-one, 9CI3-Hydroxy-8,9-methylenedioxycoumestan4-Carboxy-2-oxo-4-pentenoate4-Methylene-2-oxoglutarate4-Methylene-2-oxoglutaric acid5OBT39CCC96H-(1,3)Dioxolo(5,6)benzofuro(3.2-c)(1)benzopyran-6-one, 3-hydroxy-7-HYDROXY-5',6'-METHYLENEDIOXYBENZOFURANO(3',2':3,4)COUMARIN7-Hydroxy-11,12-methylenedioxycoumestan7-Hydroxy-5',6'-methylenedioxybenzofurano[3',2':3,4]coumarin7-hydroxy-11,12-(methylenedioxy)coumestanAK687091AKOS032946033BG01008083CHEBI:1898CHEMBL99941DTXSID10173557LMPK12090025SCHEMBL1300526SCHEMBL74591UNII-5OBT39CCC9ZINC2561256g-Methylene-a-ketoglutaric acid
Cross References
Trusted external identifiers retained for this final record.
Cas
1983-72-8
Herb
HBIN006048HBIN034622
Npass
NPC226690NPC379
Tcmid
13629
Tcmsp
MOL000503
Sym Map
SMIT01506SMIT03091
Tcm Id
233028559
Pub Chem
4408135319322
Tcmbank
TCMBANKIN019256TCMBANKIN021203
Etcm Ingredient
Medicagol
Itcmdb Generated
ITX-INGREDIENT-D21BB938C962
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)
Mol Wt
158.109296.234
Cas Id
1983-72-8
Smiles
C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=OC=C(CC(=O)C(=O)O)C(=O)O
Mol Log P
-0.32900000000000023.126700000000002
Version
v1,v2
In Ch Ikey
OARCEFMISOKEKI-UHFFFAOYSA-NURMVEUAWRUQHON-UHFFFAOYSA-N
Ob Score
57.48837066
Suppress
1
Num Hdonors
12
Drug Likeness
0.4310.502
Num Hacceptors
36
Isomeric Smiles
C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=OC=C(CC(=O)C(=O)O)C(=O)O
Molecule Weight
296.24
Canonical Smiles
C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=OC=C(CC(=O)C(=O)O)C(=O)O
Herb Alias Names
4-Methylene-2-oxoglutarate2-Methylidene-4-oxopentanedioic acid2-Methylene-4-oxopentanedioic acid2-methylene-4-oxo-pentanedioic acid4-Carboxy-2-oxo-4-pentenoateCHEBI:1898g-Methylene-a-ketoglutaric acidSCHEMBL13005264-Methylene-2-oxoglutaric acid
Molecular Weight
296.030
Molecular Weight
296.23296.23 g/mol
Molecule Formula
C16H8O6
Molecular Formula
C16H8O6
Molecular Formula
C16H8O6
Molecular Formula
C16H8O6C6H6O5
Num Rotatable Bonds
04
Link Ingredient Id
1506.0
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.502