Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33003
- Core Entity Id
- 39876
- Source Entity Count
- 1
- Preferred Name
- Sedinine
- Name En
- Pubchem Id
- 433994
- Smiles Canonical
- CC(CC1C=CCC(N1C)CC(C2=CC=CC=C2)O)O
- Molecular Formula
- C17H25NO2
- Molecular Weight
- 275.3920
- Inchikey
- OLFGPECRQXQUAG-IWCQGFGOSA-N
- Inchi
- InChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,13,15-17,19-20H,10-12H2,1-2H3
- Isomeric Smiles
- CC(CC1C=CCC(N1C)CC(C2=CC=CC=C2)O)O
- Cas Id
- Ob Score
- 50.7270
- Mol Logp
- 2.5099
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sedinine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(?)-sedinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-sedinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sedinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sedinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sedinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-[2-(2-hydroxy-2-phenylethyl)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[2-(2-hydroxy-2-phenylethyl)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
492-49-9
Role
alias
Source
HERB_v2
Preferred
No
Name
492-49-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
77784-08-8
Role
alias
Source
HERB_v2
Preferred
No
Name
77784-08-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70330962
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70330962
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094156
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094156
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC340267
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC340267
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sedinine Hydrochloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sedinine Hydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-sedinine1-[2-(2-hydroxy-2-phenylethyl)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]propan-2-ol492-49-977784-08-8DTXSID70330962NS00094156NSC340267Sedinine Hydrochloride
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043609HBIN043610
Npass
NPC171521
Tcmid
19634
Tcmsp
MOL006087
Sym Map
SMIT07763
Pub Chem
43399446934734
Tcmbank
TCMBANKIN045435TCMBANKIN059331
Etcm Ingredient
sedinine
Itcmdb Generated
ITX-INGREDIENT-910705C2BA43ITX-INGREDIENT-912CDF2903B8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,13,15-17,19-20H,10-12H2,1-2H3InChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,13,15-17,19-20H,10-12H2,1-2H3/t13-,15+,16+,17+/m1/s1
Mol Wt
275.392
Smiles
CC(CC1C=CCC(N1C)CC(C2=CC=CC=C2)O)O
Mol Log P
2.509900000000002
Version
v1,v2
In Ch Ikey
OLFGPECRQXQUAG-IWCQGFGOSA-NOLFGPECRQXQUAG-UHFFFAOYSA-N
Ob Score
50.72750.7270959150.727096
Suppress
0
Tcm Name
飞彩
Tcm Name2
FEI CAI
Mol2 Path
/TCM_database/2007_3d_all/19649.mol2
Reference
660, 1521
Num Hdonors
2
Tcm Name En
Aizoon Stonecrop
Drug Likeness
0.812
Num Hacceptors
3
Isomeric Smiles
CC(CC1C=CCC(N1C)CC(C2=CC=CC=C2)O)OC[C@H](C[C@@H]1C=CC[C@H](N1C)C[C@@H](C2=CC=CC=C2)O)O
Molecule Weight
275.43
Canonical Smiles
CC(CC1C=CCC(N1C)CC(C2=CC=CC=C2)O)O
Herb Alias Names
NS00094156492-49-9
Molecular Weight
275.190
Molecular Weight
275.4 g/mol
Molecular Formula
C17H25NO2
Molecular Formula
C17H25NO2
Molecular Formula
C17H25NO2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.812