Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22735
- Core Entity Id
- 28454
- Source Entity Count
- 1
- Preferred Name
- Isolobinine
- Name En
- Pubchem Id
- 442643
- Smiles Canonical
- CCC(CC1C=CCC(N1C)CC(=O)C2=CC=CC=C2)O
- Molecular Formula
- C18H25NO2
- Molecular Weight
- 287.4030
- Inchikey
- SEUNPTJHBYYPOX-GARXDOFDSA-N
- Inchi
- InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1
- Isomeric Smiles
- CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0493
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isolobinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isolobinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isolobinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isolobinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isolobinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenyl-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
530-12-1
Role
alias
Source
TCMBank
Preferred
No
Name
530-12-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
530-12-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D52
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D52
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D52
Role
alias
Source
TCMBank
Preferred
No
Name
C10153
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10153
Role
alias
Source
HERB_v2
Preferred
No
Name
C10153
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6023
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6023
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6023
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID80282983
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80282983
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331889
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80331889
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331889
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolobinine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenyl-ethanone2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone530-12-1AC1L9D52C10153CHEBI:6023DTXCID80282983DTXSID80331889
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030900
Npass
NPC277439
Tcmid
11504
Sym Map
SMIT16045
Pub Chem
442643
Tcmbank
TCMBANKIN025167
Etcm Ingredient
Isolobinine
Itcmdb Generated
ITX-INGREDIENT-B8269F135F57
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1
Mol Wt
287.403
Smiles
CCC(CC1C=CCC(N1C)CC(=O)C2=CC=CC=C2)O
Mol Log P
3.049300000000002
Version
v1,v2
In Ch Ikey
SEUNPTJHBYYPOX-GARXDOFDSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.646
Num Hacceptors
3
Isomeric Smiles
CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O
Canonical Smiles
CCC(CC1C=CCC(N1C)CC(=O)C2=CC=CC=C2)O
Herb Alias Names
530-12-1DTXSID80331889C101532-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenyl-ethanoneAC1L9D522-((2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl)-1-phenyl-ethanoneCHEBI:6023DTXCID80282983
Molecular Weight
287.190
Molecular Weight
287.4 g/mol
Molecule Formula
C18H25NO2
Molecular Formula
C18H25NO2
Molecular Formula
C18H25NO2
Molecular Formula
C18H25NO2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.646