Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29408
- Core Entity Id
- 35873
- Source Entity Count
- 1
- Preferred Name
- Perfamine
- Name En
- Pubchem Id
- 3110227
- Smiles Canonical
- CC(=CCC1(C=CC2=C(C1=O)N=C3C(=C2OC)C=CO3)OC)C
- Molecular Formula
- C18H19NO4
- Molecular Weight
- 313.3530
- Inchikey
- AOCCRKXUBBAOQI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H19NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h5-8,10H,9H2,1-4H3
- Isomeric Smiles
- CC(=CCC1(C(=O)C=CC2=C1N=C3C(=C2OC)C=CO3)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6303
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Perfamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Perfamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
perfamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
59557-95-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
59557-95-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS000635081
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS000635081
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1543862
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1543862
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS1554E07
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS1554E07
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2718C07
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2718C07
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000688228
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000688228
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00160240-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00160240-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL561431
Role
alias
Source
HERB_v2
Preferred
No
Name
STL561431
Role
alias
Source
itcmdb_public
Preferred
No
Name
TimTec1_007135
Role
alias
Source
HERB_v2
Preferred
No
Name
TimTec1_007135
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
59557-95-8AKOS000635081CHEMBL1543862HMS1554E07HMS2718C07MLS000688228NCGC00160240-01STL561431TimTec1_007135
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039209
Npass
NPC7100
Tcmid
16897
Pub Chem
311022790473784
Tcmbank
TCMBANKIN038422
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H19NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h5-8,10H,9H2,1-4H3
Mol Wt
313.3530000000001
Smiles
CC(=CCC1(C=CC2=C(C1=O)N=C3C(=C2OC)C=CO3)OC)C
Mol Log P
3.630300000000002
In Ch Ikey
AOCCRKXUBBAOQI-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16910.mol2
Reference
1521
Num Hdonors
0
Drug Likeness
0.807
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1(C(=O)C=CC2=C1N=C3C(=C2OC)C=CO3)OC)C
Canonical Smiles
CC(=CCC1(C(=O)C=CC2=C1N=C3C(=C2OC)C=CO3)OC)C
Herb Alias Names
59557-95-8TimTec1_007135MLS000688228CHEMBL1543862HMS1554E07HMS2718C07STL561431AKOS000635081NCGC00160240-01
Molecular Weight
313.3 g/mol
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Num Rotatable Bonds
4