Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4591
- Core Entity Id
- 8293
- Source Entity Count
- 1
- Preferred Name
- 3-methoxy-4-acetoxycinnamyl angelate
- Name En
- Pubchem Id
- 5319394
- Smiles Canonical
- CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C)OC
- Molecular Formula
- C17H20O5
- Molecular Weight
- 304.3420
- Inchikey
- GZZZGYBTVVSDGQ-PRIXGWFASA-N
- Inchi
- InChI=1S/C17H20O5/c1-5-12(2)17(19)21-10-6-7-14-8-9-15(22-13(3)18)16(11-14)20-4/h5-9,11H,10H2,1-4H3/b7-6+,12-5-
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)C)OC
- Cas Id
- Ob Score
- 62.5790
- Mol Logp
- 3.1431
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxy-4-Acetoxycinnamyl Angelate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methoxy-4-acetoxycinnamyl angelate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methoxy-4-acetoxycinnamyl angelate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methoxy-4-acetoxycinnamyl angelate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxy-4-acetoxycinnamyl angelate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-2-Methyl-2-butenoic acid [(E)-3-(4-acetoxy-3-methoxyphenyl)-2-propenyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY0P
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] (Z)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-2-Methyl-2-butenoic acid [(E)-3-(4-acetoxy-3-methoxyphenyl)-2-propenyl] esterAC1NSY0P[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008795
Npass
NPC302022
Tcmid
13821
Tcmsp
MOL012163
Sym Map
SMIT00843
Pub Chem
5319394
Tcmbank
TCMBANKIN021928
Etcm Ingredient
3-Methoxy-4-acetoxycinnamyl angelate
Itcmdb Generated
ITX-INGREDIENT-280F256783BF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H20O5/c1-5-12(2)17(19)21-10-6-7-14-8-9-15(22-13(3)18)16(11-14)20-4/h5-9,11H,10H2,1-4H3/b7-6+,12-5-
Mol Wt
304.342
Smiles
CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C)OC
Mol Log P
3.143100000000001
Version
v1,v2
In Ch Ikey
GZZZGYBTVVSDGQ-PRIXGWFASA-N
Ob Score
62.57962.579199
Suppress
0
Num Hdonors
0
Drug Likeness
0.459
Num Hacceptors
5
Isomeric Smiles
C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)C)OC
Molecule Weight
304.37
Canonical Smiles
CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C)OC
Molecular Weight
304.130
Molecular Weight
304.34 g/mol
Molecule Formula
C17H20O5
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.459