Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33820
- Core Entity Id
- 40789
- Source Entity Count
- 1
- Preferred Name
- Squamosamide
- Name En
- Pubchem Id
- 23593018
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C(=CC2=CC(=C(C=C2)O)OC)C(=O)NCCC3=CC=C(C=C3)O
- Molecular Formula
- C26H27NO7
- Molecular Weight
- 465.5020
- Inchikey
- VEUGFVRUMOLGFJ-UDWIEESQSA-N
- Inchi
- InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12+
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C(=C\C2=CC(=C(C=C2)O)OC)/C(=O)NCCC3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7287
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Squamosamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Squamosamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Squamosamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
squamosamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(I+/-E)-4-Hydroxy-I+/--[(4-hydroxy-3-methoxyphenyl)methylene]-N-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethoxybenzeneacetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(I+/-E)-4-Hydroxy-I+/--[(4-hydroxy-3-methoxyphenyl)methylene]-N-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethoxybenzeneacetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
142750-35-4
Role
alias
Source
HERB_v2
Preferred
No
Name
142750-35-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetamide, 4-hydroxy-alpha-((4-hydroxy-3-methoxyphenyl)methylene)-N-(2-(4-hydroxyphenyl)ethyl)-3,5-dimethoxy-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetamide, 4-hydroxy-alpha-((4-hydroxy-3-methoxyphenyl)methylene)-N-(2-(4-hydroxyphenyl)ethyl)-3,5-dimethoxy-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4129283
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4129283
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401107073
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401107073
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(I+/-E)-4-Hydroxy-I+/--[(4-hydroxy-3-methoxyphenyl)methylene]-N-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethoxybenzeneacetamide142750-35-4Benzeneacetamide, 4-hydroxy-alpha-((4-hydroxy-3-methoxyphenyl)methylene)-N-(2-(4-hydroxyphenyl)ethyl)-3,5-dimethoxy-, (E)-CHEMBL4129283DTXSID401107073
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044664
Tcmid
20229
Pub Chem
235930185321487
Tcmbank
TCMBANKIN035062
Etcm Ingredient
Squamosamide
Itcmdb Generated
ITX-INGREDIENT-559EA1B56012
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12+
Mol Wt
465.5020000000002
Smiles
COC1=CC(=CC(=C1O)OC)C(=CC2=CC(=C(C=C2)O)OC)C(=O)NCCC3=CC=C(C=C3)O
Mol Log P
3.728700000000002
In Ch Ikey
VEUGFVRUMOLGFJ-UDWIEESQSA-N
Num Hdonors
4
Drug Likeness
0.281
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C(=C\C2=CC(=C(C=C2)O)OC)/C(=O)NCCC3=CC=C(C=C3)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C(=CC2=CC(=C(C=C2)O)OC)C(=O)NCCC3=CC=C(C=C3)O
Herb Alias Names
142750-35-4CHEMBL4129283DTXSID401107073Benzeneacetamide, 4-hydroxy-alpha-((4-hydroxy-3-methoxyphenyl)methylene)-N-(2-(4-hydroxyphenyl)ethyl)-3,5-dimethoxy-, (E)-(I+/-E)-4-Hydroxy-I+/--[(4-hydroxy-3-methoxyphenyl)methylene]-N-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethoxybenzeneacetamide
Molecular Weight
465.180
Molecular Weight
465.5 g/mol
Molecular Formula
C26H27NO7
Molecular Formula
C26H27NO7
Molecular Formula
C26H27NO7
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.281