Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23209
- Core Entity Id
- 28983
- Source Entity Count
- 1
- Preferred Name
- Jatropham
- Name En
- Pubchem Id
- 3080808
- Smiles Canonical
- CC1=CC(NC1=O)O
- Molecular Formula
- C5H7NO2
- Molecular Weight
- 113.1160
- Inchikey
- DORDKUBCRPNETF-SCSAIBSYSA-N
- Inchi
- InChI=1S/C5H7NO2/c1-3-2-4(7)6-5(3)8/h2,4,7H,1H3,(H,6,8)/t4-/m1/s1
- Isomeric Smiles
- CC1=C[C@H](NC1=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6191
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jatropham
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Jatropham
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jatropham
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jatropham
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jatropham
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jatropham
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jatropha curcas
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2R)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5S)-3-Methyl-5-hydroxy-3-pyrroline-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-3-Methyl-5-hydroxy-3-pyrroline-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-5-hydroxy-3-methyl-1,5-dihydro-2H-pyrrol-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-5-hydroxy-3-methyl-1,5-dihydro-2H-pyrrol-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyrrol-2-one, 1,5-dihydro-5-hydroxy-3-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyrrol-2-one, 1,5-dihydro-5-hydroxy-3-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-3-methyl-3-pyrrolin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-3-methyl-3-pyrrolin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
50656-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
50656-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NRZ9K
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NRZ9K
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS006327914
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006327914
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70121190
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70121190
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60198699
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60198699
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9930185
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9930185
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jatropham; (r)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
jatropham; (r)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Jatropha curcas(2R)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one(2S)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one(5S)-3-Methyl-5-hydroxy-3-pyrroline-2-one(R)-5-hydroxy-3-methyl-1,5-dihydro-2H-pyrrol-2-one2H-Pyrrol-2-one, 1,5-dihydro-5-hydroxy-3-methyl-, (R)-5-Hydroxy-3-methyl-3-pyrrolin-2-one50656-76-3AC1NRZ9KAKOS006327914DTXCID70121190DTXSID60198699SCHEMBL9930185Jatropham; (r)-form
Cross References
Trusted external identifiers retained for this final record.
Cas
50656-76-3
Herb
HBIN031486HBIN031487
Tcmid
11839
Sym Map
SMIT16111
Tcm Id
21211212122478232943293
Pub Chem
3080808
Tcmbank
TCMBANKIN044594TCMBANKIN021350
Etcm Ingredient
Jatropham
Itcmdb Generated
ITX-INGREDIENT-7A894934DF71
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H7NO2/c1-3-2-4(7)6-5(3)8/h2,4,7H,1H3,(H,6,8)/t4-/m1/s1
Mol Wt
113.116
Mol Log P
-0.6191000000000001
Version
v1,v2
In Ch Ikey
DORDKUBCRPNETF-SCSAIBSYSA-N
Suppress
0
Tcm Name2
Jatropha curcas
Mol2 Path
/TCM_database/2007_3d_all/11842.mol2
Reference
5
Num Hdonors
2
Drug Likeness
0.44
Num Hacceptors
2
Isomeric Smiles
CC1=C[C@H](NC1=O)O
Canonical Smiles
CC1=CC(NC1=O)O
Herb Alias Names
50656-76-35-Hydroxy-3-methyl-3-pyrrolin-2-one(2R)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-oneDTXSID601986992H-Pyrrol-2-one, 1,5-dihydro-5-hydroxy-3-methyl-, (R)-(R)-5-hydroxy-3-methyl-1,5-dihydro-2H-pyrrol-2-oneSCHEMBL9930185DTXCID70121190AKOS006327914
Molecular Weight
113.050
Molecular Weight
113.11 g/mol
Molecule Formula
C5H7NO2
Molecular Formula
C5H7NO2
Molecular Formula
C5H7NO2
Molecular Formula
C5H7NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.464