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: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21583
- Core Entity Id
- 27176
- Source Entity Count
- 1
- Preferred Name
- Homobutein
- Name En
- Pubchem Id
- 6438092
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- BWFSBUVPIAIXKJ-QHHAFSJGSA-N
- Inchi
- InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7081
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Homobutein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Homobutein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Homobutein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Homobutein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
相思树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Acacia spp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4,4'-Trihydroxy-3-methoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4,4'-Trihydroxy-3-methoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
21583-31-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
21583-31-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxy-2',4',4-trihydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-2',4',4-trihydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Methylbutein
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Methylbutein
Role
alias
Source
itcmdb_public
Preferred
No
Name
34000-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
34000-39-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4,2',4'-Trihydroxy-3-methoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,2',4'-Trihydroxy-3-methoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 251-782-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 251-782-7
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
相思树Acacia spp(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one2',4,4'-Trihydroxy-3-methoxychalcone2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-, (2E)-21583-31-33-Methoxy-2',4',4-trihydroxychalcone3-O-Methylbutein34000-39-04,2',4'-Trihydroxy-3-methoxychalconeEINECS 251-782-7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029480
Npass
NPC254659
Tcmid
9597
Pub Chem
6438092
Tcmbank
TCMBANKIN042937
Etcm Ingredient
Homobutein
Itcmdb Generated
ITX-INGREDIENT-CC05E97811D3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+
Mol Wt
286.283
Mol Log P
2.708100000000002
In Ch Ikey
BWFSBUVPIAIXKJ-QHHAFSJGSA-N
Tcm Name
相思树
Tcm Name2
Acacia spp
Mol2 Path
/TCM_database/2007_3d_all/09598.mol2
Reference
1521, 3879
Num Hdonors
3
Drug Likeness
0.594
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O
Herb Alias Names
34000-39-03-O-Methylbutein(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one2',4,4'-Trihydroxy-3-methoxychalconeEINECS 251-782-721583-31-33-Methoxy-2',4',4-trihydroxychalcone4,2',4'-Trihydroxy-3-methoxychalcone2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-, (2E)-
Molecular Weight
286.080
Molecular Weight
286.28 g/mol
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.835
Quantitative Estimate Of Drug Likeness（Qed）
0.594