Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29788
- Core Entity Id
- 36293
- Source Entity Count
- 1
- Preferred Name
- P-hydroxyphenylpropionic methyl ester
- Name En
- Pubchem Id
- 601812
- Smiles Canonical
- COC(=O)CCC1=CC=C(C=C1)O[Si](C)(C)C
- Molecular Formula
- C13H20O3Si
- Molecular Weight
- 252.3860
- Inchikey
- RDFZZIOGYFTNSR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H20O3Si/c1-15-13(14)10-7-11-5-8-12(9-6-11)16-17(2,3)4/h5-6,8-9H,7,10H2,1-4H3
- Isomeric Smiles
- COC(=O)CCC1=CC=C(C=C1)O[Si](C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0059
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-hydroxyphenylpropionic methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-hydroxyphenylpropionic methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
p-hydroxyphenylpropionic methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
27798-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
27798-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201346314
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201346314
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrocinnamic acid, p-(trimethylsiloxy)-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrocinnamic acid, p-(trimethylsiloxy)-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-(4-[(trimethylsilyl)oxy]phenyl)propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-(4-[(trimethylsilyl)oxy]phenyl)propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-(4-hydroxyphenyl)propionate, TMS derivative
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-(4-hydroxyphenyl)propionate, TMS derivative
Role
alias
Source
itcmdb_public
Preferred
No
Name
RDFZZIOGYFTNSR-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RDFZZIOGYFTNSR-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethylsilyl ether, methyl ester of p-Hydroxyphenylpropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylsilyl ether, methyl ester of p-Hydroxyphenylpropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
27798-74-9DTXSID201346314Hydrocinnamic acid, p-(trimethylsiloxy)-, methyl esterMethyl 3-(4-[(trimethylsilyl)oxy]phenyl)propanoateMethyl 3-(4-hydroxyphenyl)propionate, TMS derivativeRDFZZIOGYFTNSR-UHFFFAOYSA-NTrimethylsilyl ether, methyl ester of p-Hydroxyphenylpropionic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039708
Npass
NPC266367
Tcmid
37540
Pub Chem
601812
Tcmbank
TCMBANKIN015450
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H20O3Si/c1-15-13(14)10-7-11-5-8-12(9-6-11)16-17(2,3)4/h5-6,8-9H,7,10H2,1-4H3
Mol Wt
252.386
Smiles
COC(=O)CCC1=CC=C(C=C1)O[Si](C)(C)C
Mol Log P
3.005900000000001
In Ch Ikey
RDFZZIOGYFTNSR-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.597
Num Hacceptors
3
Isomeric Smiles
COC(=O)CCC1=CC=C(C=C1)O[Si](C)(C)C
Canonical Smiles
COC(=O)CCC1=CC=C(C=C1)O[Si](C)(C)C
Herb Alias Names
Methyl 3-(4-hydroxyphenyl)propionate, TMS derivativeHydrocinnamic acid, p-(trimethylsiloxy)-, methyl ester27798-74-9RDFZZIOGYFTNSR-UHFFFAOYSA-NDTXSID201346314Trimethylsilyl ether, methyl ester of p-Hydroxyphenylpropionic acidMethyl 3-(4-[(trimethylsilyl)oxy]phenyl)propanoateMethyl 3-(4-[(trimethylsilyl)oxy]phenyl)propanoate #
Molecular Formula
C13H20O3Si
Molecular Formula
C13H20O3Si
Num Rotatable Bonds
5