Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28288
- Core Entity Id
- 34628
- Source Entity Count
- 1
- Preferred Name
- Odoratol
- Name En
- Pubchem Id
- 442440
- Smiles Canonical
- COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- PPOABILDHKLUET-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3
- Isomeric Smiles
- COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1957
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.8000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Odoratol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Odoratol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Odoratol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
安哥拉紫檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN GE LA ZI TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angola Padauk*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
94943-12-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
94943-12-1
Role
alias
Source
HERB_v2
Preferred
No
Name
C09807
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09807
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7729
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7729
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331829
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331829
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107570
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107570
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,2'-dihydroxy-4,4'-dimethoxydihydrochalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,2'-dihydroxy-4,4'-dimethoxydihydrochalcone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
安哥拉紫檀AN GE LA ZI TANAngola Padauk*2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one94943-12-1C09807CHEBI:7729DTXSID80331829Q27107570alpha,2'-dihydroxy-4,4'-dimethoxydihydrochalcone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037836
Npass
NPC177655
Tcmid
159885821
Pub Chem
442440
Tcmbank
TCMBANKIN048123
Itcmdb Generated
ITX-INGREDIENT-468D82879B19
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3
Mol Wt
302.326
Mol Log P
2.1957
In Ch Ikey
PPOABILDHKLUET-UHFFFAOYSA-N
Tcm Name
安哥拉紫檀
Tcm Name2
AN GE LA ZI TAN
Mol2 Path
/TCM_database/2007_3d_all/15998.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Angola Padauk*
Drug Likeness
0.8
Num Hacceptors
5
Isomeric Smiles
COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O
Canonical Smiles
COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O
Herb Alias Names
94943-12-12-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-onealpha,2'-dihydroxy-4,4'-dimethoxydihydrochalconeC09807CHEBI:7729DTXSID80331829Q27107570
Molecular Formula
C17H18O5
Num Rotatable Bonds
6