Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17502
- Core Entity Id
- 22623
- Source Entity Count
- 1
- Preferred Name
- Docosyl ferulate
- Name En
- Pubchem Id
- 14238616
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC
- Molecular Formula
- C32H54O4
- Molecular Weight
- 502.7800
- Inchikey
- USNYNNITUQSEEV-SHHOIMCASA-N
- Inchi
- InChI=1S/C32H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(34)26-24-29-23-25-30(33)31(28-29)35-2/h23-26,28,33H,3-22,27H2,1-2H3/b26-24+
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
- Cas Id
- 101927-24-6
- Ob Score
- 14.9760
- Mol Logp
- 9.7791
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 24
- Drug Likeness
- 0.0870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Docosyl Ferulate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Docosyl Ferulate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Docosyl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Docosyl ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
docosyl ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
docosyl ferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-Docosyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Docosyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
101927-24-6
Role
alias
Source
HERB_v2
Preferred
No
Name
101927-24-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, docosyl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, docosyl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BEA92724
Role
alias
Source
itcmdb_public
Preferred
No
Name
BEA92724
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68000
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68000
Role
alias
Source
itcmdb_public
Preferred
No
Name
DOCOSYL FERULATE [USP-RS]
Role
alias
Source
HERB_v2
Preferred
No
Name
DOCOSYL FERULATE [USP-RS]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Docosyl trans-ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
Docosyl trans-ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
G69422
Role
alias
Source
itcmdb_public
Preferred
No
Name
G69422
Role
alias
Source
HERB_v2
Preferred
No
Name
docosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
docosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-Docosyl 3-(4-hydroxy-3-methoxyphenyl)acrylate101927-24-62-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, docosyl ester, (2E)-BEA92724CHEBI:68000DOCOSYL FERULATE [USP-RS]Docosyl trans-ferulateG69422docosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
101927-24-6
Herb
HBIN024362
Npass
NPC283700
Tcmsp
MOL006446
Sym Map
SMIT08060
Pub Chem
1423861654370069
Tcmbank
TCMBANKIN014123
Etcm Ingredient
docosyl ferulate
Itcmdb Generated
ITX-INGREDIENT-2FDA66A91617
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(34)26-24-29-23-25-30(33)31(28-29)35-2/h23-26,28,33H,3-22,27H2,1-2H3/b26-24+
Mol Wt
502.7800000000003
Cas Id
101927-24-6
Smiles
CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC
Mol Log P
9.779099999999996
Version
v1
In Ch Ikey
USNYNNITUQSEEV-SHHOIMCASA-N
Ob Score
14.97614.9764885914.976489
Suppress
0
Num Hdonors
1
Drug Likeness
0.087
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
Molecule Weight
502.86
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC
Herb Alias Names
101927-24-6(E)-Docosyl 3-(4-hydroxy-3-methoxyphenyl)acrylate2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, docosyl ester, (2E)-Docosyl trans-ferulatedocosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCHEBI:68000DOCOSYL FERULATE [USP-RS]BEA92724G69422
Molecular Weight
502.400
Molecular Weight
502.77
Molecular Formula
C32H54O4
Molecular Formula
C32H54O4
Molecular Formula
C32H54O4
Num Rotatable Bonds
24
Fda Maximum Daily Dose (Fdamdd)
0.083
Quantitative Estimate Of Drug Likeness（Qed）
0.087