Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14001
- Core Entity Id
- 18730
- Source Entity Count
- 1
- Preferred Name
- Celereoin
- Name En
- Pubchem Id
- 5315768
- Smiles Canonical
- CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O
- Molecular Formula
- C14H14O5
- Molecular Weight
- 262.2610
- Inchikey
- WCBFKVBQHXJRCX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3
- Isomeric Smiles
- CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O
- Cas Id
- 74560-02-4?
- Ob Score
- 26.1870
- Mol Logp
- 1.5730
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celereoin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Celereoin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Celereoin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Celereoin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
旱芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wildcelery
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(2,4,5-Trimethoxyphenyl)-Ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4,5-Trimethoxyphenyl)-Ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-asarylethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-asarylethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4',5'-Trimethoxy-Acetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4',5'-Trimethoxy-Acetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxymarmesin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymarmesin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-(2-hydroxypropan-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-(2-hydroxypropan-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
74560-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
74560-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174450
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174450
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701124725
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701124725
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
旱芹HAN QINWildcelery1-(2,4,5-Trimethoxyphenyl)-Ethanone1-asarylethanone2',4',5'-Trimethoxy-Acetophenone4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one5-Hydroxymarmesin5-hydroxy-7-(2-hydroxypropan-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one74560-02-4CHEBI:174450DTXSID701124725
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020038HBIN020046
Npass
NPC86287
Tcmid
307553375
Tcmsp
MOL010458
Sym Map
SMIT11509
Pub Chem
5315768
Tcmbank
TCMBANKIN044005TCMBANKIN059102
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3
Mol Wt
262.261
Cas Id
74560-02-4?
Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O
Mol Log P
1.573
Version
v1,v2
In Ch Ikey
WCBFKVBQHXJRCX-UHFFFAOYSA-N
Ob Score
26.18726.18725626.18725637
Suppress
0
Tcm Name
旱芹
Tcm Name2
HAN QIN
Mol2 Path
/TCM_database/2007_3d_all/03375.mol2
Reference
19
Num Hdonors
2
Tcm Name En
Wildcelery
Drug Likeness
0.762
Num Hacceptors
5
Isomeric Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O
Molecule Weight
262.28
Canonical Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O
Herb Alias Names
1-asarylethanone5-HydroxymarmesinCHEBI:174450DTXSID7011247252',4',5'-Trimethoxy-Acetophenone1-(2,4,5-Trimethoxyphenyl)-Ethanone74560-02-44-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one5-hydroxy-7-(2-hydroxypropan-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one
Molecular Weight
262.26 g/mol
Molecular Formula
C14H14O5
Molecular Formula
C14H14O5
Num Rotatable Bonds
1