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: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33883
- Core Entity Id
- 40859
- Source Entity Count
- 1
- Preferred Name
- Stearyl ferulate
- Name En
- Stearyl ferulate
- Pubchem Id
- 5320256
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC
- Molecular Formula
- C28H46O4
- Molecular Weight
- 446.6720
- Inchikey
- SESLBPIXVOYQJJ-LSDHQDQOSA-N
- Inchi
- InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
- Cas Id
- Ob Score
- 16.4396
- Mol Logp
- 8.2187
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.1240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stearyl Ferulate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stearyl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stearyl ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
stearyl ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
stearyl ferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octadecyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octadecyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
64190-81-4
Role
alias
Source
HERB_v2
Preferred
No
Name
64190-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1669148
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1669148
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecyl ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecyl ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23861277
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23861277
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26112089
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26112089
Role
alias
Source
HERB_v2
Preferred
No
Name
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octadecyl ester64190-81-4CHEMBL1669148Octadecyl ferulateSCHEMBL23861277SCHEMBL26112089octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044741HBIN037761
Npass
NPC146886
Tcmid
1594433251
Tcmsp
MOL012109
Sym Map
SMIT12910
Pub Chem
5320256
Tcmbank
TCMBANKIN002947TCMBANKIN061167
Etcm Ingredient
stearyl ferulate
Itcmdb Generated
ITX-INGREDIENT-4410DD515F8D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+
Mol Wt
446.6720000000001
Smiles
CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC
Mol Log P
8.218700000000009
Version
v1,v2
In Ch Ikey
SESLBPIXVOYQJJ-LSDHQDQOSA-N
Ob Score
16.4395528216.43955316.44
Suppress
0
Num Hdonors
1
Drug Likeness
0.124
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
Molecule Weight
446.74
Canonical Smiles
CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC
Herb Alias Names
Octadecyl ferulate64190-81-4octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octadecyl esterCHEMBL1669148SCHEMBL23861277SCHEMBL26112089OCTADECYL (E)-3-(4-HYDROXY-3-METHOXY-PHENYL)PROP-2-ENOATE
Molecular Weight
446.340
Molecular Weight
446.7 g/mol
Molecular Formula
C28H46O4
Molecular Formula
C28H46O4
Molecular Formula
C28H46O4
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.073
Quantitative Estimate Of Drug Likeness（Qed）
0.124