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Herb: 8Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30853
- Core Entity Id
- 37476
- Source Entity Count
- 1
- Preferred Name
- Ephedroxane
- Name En
- Pubchem Id
- 161171
- Smiles Canonical
- CC1C(OC(=O)N1C)C2=CC=CC=C2
- Molecular Formula
- C11H13NO2
- Molecular Weight
- 191.2300
- Inchikey
- MNYARIILPGRTQL-WCBMZHEXSA-N
- Inchi
- InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](OC(=O)N1C)C2=CC=CC=C2
- Cas Id
- 16251-46-0
- Ob Score
- 1.7509
- Mol Logp
- 2.1982
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4S,5R) Ephedroxane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S,5R)Ephedroxane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4S,5R)Ephedroxane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4s,5r)ephedroxane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4s,5r)ephedroxane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ephedroxane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ephedroxane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ephedroxane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudoephedroxane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudoephedroxane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudoephedroxane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ephedroxane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pseudoephedroxane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4S,5R)-3,4-dimethyl-5-phenyl-2-oxazolidinone
Role
alias
Source
TCMBank
Preferred
No
Name
(4S,5R)-3,4-dimethyl-5-phenyl-2-oxazolidinone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5R)-3,4-dimethyl-5-phenyl-2-oxazolidinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5S)-3,4-Dimethyl-5-phenyl-2-oxazolidinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5S)-3,4-Dimethyl-5-phenyl-2-oxazolidinone
Role
alias
Source
HERB_v2
Preferred
No
Name
16251-46-0
Role
alias
Source
TCMBank
Preferred
No
Name
16251-46-0
Role
alias
Source
HERB_v2
Preferred
No
Name
16251-46-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
16251-47-1
Role
alias
Source
HERB_v2
Preferred
No
Name
16251-47-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxazolidinone, 3,4-dimethyl-5-phenyl-, cis-
Role
alias
Source
TCMBank
Preferred
No
Name
2-oxazolidinone, 3,4-dimethyl-5-phenyl-,(4s-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
32461-37-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4OXM
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6M91
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006306052
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006306052
Role
alias
Source
HERB_v2
Preferred
No
Name
C11H13NO2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C11H13NO2
Role
alias
Source
HERB_v2
Preferred
No
Name
C17902
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81372
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81372
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81372
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK1B9203
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40167383
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40167383
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80167382
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80167382
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80167382
Role
alias
Source
TCMBank
Preferred
No
Name
Ephedroxane
Role
alias
Source
HERB_v2
Preferred
No
Name
Ephedroxane
Role
alias
Source
TCMBank
Preferred
No
Name
Ephedroxane
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Ephedroxane
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Ephedroxane
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Pseudoephedroxane
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Pseudoephedroxane
Role
alias
Source
HERB_v2
Preferred
No
Name
MNYARIILPGRTQL-WPRPVWTQSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MNYARIILPGRTQL-WPRPVWTQSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MNYARIILPGRTQL-WPRPVWTQSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NS00094696
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094696
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1743559
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1743559
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1743559
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5287000
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5287000
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC1672056
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S,5R) Ephedroxane(4S,5R)EphedroxanePseudoephedroxane麻黄(草麻黄)MA HUANGChinese Ephedra(4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one(4S,5R)-3,4-dimethyl-5-phenyl-2-oxazolidinone(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one(4S,5S)-3,4-Dimethyl-5-phenyl-2-oxazolidinone16251-46-016251-47-12-Oxazolidinone, 3,4-dimethyl-5-phenyl-, cis-2-oxazolidinone, 3,4-dimethyl-5-phenyl-,(4s-cis)-32461-37-3AC1L4OXMAC1Q6M91AKOS006306052C11H13NO2C17902CHEBI:81372CTK1B9203DTXSID40167383DTXSID80167382L-EphedroxaneL-PseudoephedroxaneMNYARIILPGRTQL-WPRPVWTQSA-NNS00094696SCHEMBL1743559SCHEMBL5287000ZINC1672056
Cross References
Trusted external identifiers retained for this final record.
Cas
16251-46-0
Herb
HBIN010897HBIN025243HBIN041021
Npass
NPC269340NPC85339
Tcmid
239072394825808
Tcmsp
MOL009195MOL010780
Sym Map
SMIT10359SMIT11776SMIT15246SMIT18461SMIT18478SMIT18970
Tcm Id
15054609
Pub Chem
161171177727237192
Tcmbank
TCMBANKIN005930TCMBANKIN044886
Etcm Ingredient
(4S,5R)Ephedroxaneephedroxane
Itcmdb Generated
ITX-INGREDIENT-B8503E1CF926ITX-INGREDIENT-C555F8F866B1ITX-INGREDIENT-F5CF712672CC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+/m0/s1InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1
Mol Wt
191.23
Cas Id
16251-46-0
Smiles
CC1C(OC(=O)N1C)C2=CC=CC=C2
Mol Log P
2.1982
Version
v1,v2
In Ch Ikey
MNYARIILPGRTQL-WCBMZHEXSA-NMNYARIILPGRTQL-WPRPVWTQSA-N
Ob Score
1.750878461.7512.0308039532.031
Suppress
01
Tcm Name
麻黄(草麻黄)
Tcm Name2
MA HUANG
Mol2 Path
/TCM_database/2007_3d_all/06816.mol2
Reference
2, 658, 660
Num Hdonors
0
Tcm Name En
Chinese Ephedra
Drug Likeness
0.681
Num Hacceptors
2
Isomeric Smiles
C[C@H]1[C@@H](OC(=O)N1C)C2=CC=CC=C2C[C@H]1[C@H](OC(=O)N1C)C2=CC=CC=C2
Molecule Weight
191.25
Canonical Smiles
CC1C(OC(=O)N1C)C2=CC=CC=C2
Herb Alias Names
Ephedroxane16251-46-0(4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-oneC11H13NO2L-Ephedroxane(4S,5R)-3,4-dimethyl-5-phenyl-2-oxazolidinoneSCHEMBL1743559CHEBI:81372DTXSID80167382MNYARIILPGRTQL-WPRPVWTQSA-N
Molecular Weight
191.090
Molecular Weight
191.23 g/mol
Molecular Formula
C11H13NO2
Molecular Formula
C11H13NO2
Molecular Formula
C11H13NO2
Num Rotatable Bonds
1
Link Ingredient Id
10359.011776.0
Fda Maximum Daily Dose (Fdamdd)
0.1530.218
Quantitative Estimate Of Drug Likeness（Qed）
0.681