Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16180
- Core Entity Id
- 21153
- Source Entity Count
- 1
- Preferred Name
- Daphneolone
- Name En
- Pubchem Id
- 5316300
- Smiles Canonical
- C1=CC=C(C=C1)CCC(CC(=O)C2=CC=C(C=C2)O)O
- Molecular Formula
- C17H18O3
- Molecular Weight
- 270.3280
- Inchikey
- NNPDNNXUSPXBRO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H18O3/c18-15-10-7-14(8-11-15)17(20)12-16(19)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,16,18-19H,6,9,12H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCC(CC(=O)C2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9587
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphneolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daphneolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daphneolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daphneolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
daphneolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
54835-64-2
Role
alias
Source
HERB_v2
Preferred
No
Name
54835-64-2
Role
alias
Source
TCMBank
Preferred
No
Name
54835-64-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSU5V
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040734761
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734761
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1724888
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1724888
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1724888
Role
alias
Source
TCMBank
Preferred
No
Name
Daphneolone
Role
alias
Source
TCMBank
Preferred
No
Name
FS-7620
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7620
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0698570
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2270K20
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2270K20
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2270K20
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472952
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002472952
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002472952
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-039-338-818
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397060
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397060
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001397060
Role
alias
Source
HERB_v2
Preferred
No
Name
daphneolon
Role
alias
Source
HERB_v2
Preferred
No
Name
daphneolon
Role
alias
Source
TCMBank
Preferred
No
Name
daphneolon
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one54835-64-2AC1NSU5VAKOS040734761CHEMBL1724888FS-7620FT-0698570HMS2270K20MLS002472952MolPort-039-338-818SMR001397060daphneolon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022674
Npass
NPC249435
Tcmid
4641
Sym Map
SMIT14896
Pub Chem
5316300
Tcmbank
TCMBANKIN019083
Etcm Ingredient
Daphneolone
Itcmdb Generated
ITX-INGREDIENT-09F8BB1A3215
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H18O3/c18-15-10-7-14(8-11-15)17(20)12-16(19)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,16,18-19H,6,9,12H2
Mol Wt
270.328
Smiles
C1=CC=C(C=C1)CCC(CC(=O)C2=CC=C(C=C2)O)O
Mol Log P
2.958700000000002
Version
v1,v2
In Ch Ikey
NNPDNNXUSPXBRO-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.793
Num Hacceptors
3
Isomeric Smiles
C1=CC=C(C=C1)CCC(CC(=O)C2=CC=C(C=C2)O)O
Canonical Smiles
C1=CC=C(C=C1)CCC(CC(=O)C2=CC=C(C=C2)O)O
Herb Alias Names
54835-64-23-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-onedaphneolonMLS002472952CHEMBL1724888HMS2270K20AKOS040734761FS-7620SMR001397060
Molecular Weight
270.130
Molecular Weight
270.32 g/mol
Molecule Formula
C17H18O3115
Molecular Formula
C17H18O3
Molecular Formula
C17H18O3
Molecular Formula
C17H18O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.206
Quantitative Estimate Of Drug Likeness（Qed）
0.793