Relationship Network
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14917
- Core Entity Id
- 19744
- Source Entity Count
- 1
- Preferred Name
- Cluytyl ferulate
- Name En
- Pubchem Id
- 5743442
- Smiles Canonical
- c1([H])c(\C([H])=C([H])/C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H] )([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c(OC([H])([H])[H])c(O[H])c1[H]
- Molecular Formula
- C38H66O4
- Molecular Weight
- 586.9420
- Inchikey
- PIGLOISSVVAGBD-NHQGMKOOSA-N
- Inchi
- InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-36(39)37(34-35)41-2/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
- Cas Id
- 101959-37-9
- Ob Score
- 13.3475
- Mol Logp
- 12.1197
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 30
- Drug Likeness
- 0.0550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cluytyl Ferulate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cluytyl ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cluytyl ferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cluytyl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cluytyl ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
厚皮树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CoromandeI Lannea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
101959-37-9
Role
alias
Source
HERB_v2
Preferred
No
Name
101959-37-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octacosyl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octacosyl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
35321-71-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
35321-71-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 8527
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 8527
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinasinate B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythrinasinate B
Role
alias
Source
HERB_v2
Preferred
No
Name
Octacosyl (E)-ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octacosyl (E)-ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octacosyl ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octacosyl ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
octacosanyl ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
octacosanyl ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
octacosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
octacosyl (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.
厚皮树HOU PI SHUCoromandeI Lannea101959-37-92-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octacosyl ester, (2E)-35321-71-2CCRIS 8527Erythrinasinate BOctacosyl (E)-ferulateOctacosyl ferulateoctacosanyl ferulateoctacosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
101959-37-935321-71-2
Herb
HBIN021157
Npass
NPC63959
Tcmid
368673852
Tcmsp
MOL010583MOL010640
Sym Map
SMIT11609SMIT11654
Pub Chem
5743442
Tcmbank
TCMBANKIN055462
Etcm Ingredient
Cluytyl ferulate
Itcmdb Generated
ITX-INGREDIENT-0CA97BED3537ITX-INGREDIENT-220405008C40
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-36(39)37(34-35)41-2/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+
Mol Wt
586.9420000000005
Cas Id
101959-37-935321-71-2
Smiles
c1([H])c(\C([H])=C([H])/C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H]
)([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c(OC([H])([H])[H])c(O[H])c1[H]
Mol Log P
12.11969999999998
Version
v1,v2
In Ch Ikey
PIGLOISSVVAGBD-NHQGMKOOSA-N
Ob Score
13.3475021713.348
Suppress
0
Tcm Name
厚皮树
Tcm Name2
HOU PI SHU
Mol2 Path
/TCM_database/2003_3d_all/1527.mol2
Reference
6
Num Hdonors
1
Tcm Name En
CoromandeI Lannea
Drug Likeness
0.055
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
Molecule Weight
587.04
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC
Herb Alias Names
Octacosyl (E)-ferulate101959-37-9Octacosyl ferulateErythrinasinate Boctacosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octacosyl ester, (2E)-35321-71-2CCRIS 8527octacosanyl ferulate
Molecular Weight
586.500
Molecular Formula
C38H66O4
Molecular Formula
C38H66O4
Molecular Formula
C38H66O4
Num Rotatable Bonds
30
Fda Maximum Daily Dose (Fdamdd)
0.082
Quantitative Estimate Of Drug Likeness（Qed）
0.055