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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12563
- Core Entity Id
- 17134
- Source Entity Count
- 1
- Preferred Name
- Beta-sitosteryl ferulate
- Name En
- Pubchem Id
- 9938436
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C)C(C)C
- Molecular Formula
- C39H58O4
- Molecular Weight
- 590.8890
- Inchikey
- ROUSJNZGMHNWOS-OJJOFZOASA-N
- Inchi
- InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1
- Isomeric Smiles
- CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.0033
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-sitosteryl ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-sitosteryl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Sitosteryl ferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-sitosteryl ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
286011-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
286011-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4OLS68TN65
Role
alias
Source
HERB_v2
Preferred
No
Name
4OLS68TN65
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ferulic acid beta-sitosterol ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Ferulic acid beta-sitosterol ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Feruloyl-beta-sitosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Feruloyl-beta-sitosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sitosterol ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sitosterol ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
Sitosteryl ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
Sitosteryl ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4OLS68TN65
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4OLS68TN65
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Sitosterol ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Sitosterol ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Sitosteryl ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Sitosteryl ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-sitosteryl ferulate
Role
alias
Source
TCMBank
Preferred
No
Name
Feruloyl-sitosterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
feruloyl-sitosterol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
286011-30-14OLS68TN65Ferulic acid beta-sitosterol esterFeruloyl-beta-sitosterolSitosterol ferulateSitosteryl ferulateUNII-4OLS68TN65beta-Sitosterol ferulatetrans-Sitosteryl ferulateβ-sitosteryl ferulateFeruloyl-sitosterol
Cross References
Trusted external identifiers retained for this final record.
Cas
4952-28-7
Herb
HBIN018322HBIN026476
Npass
NPC271607
Tcmid
1997925279
Tcm Id
4366
Pub Chem
9938436
Tcmbank
TCMBANKIN044114TCMBANKIN031342
Etcm Ingredient
beta-Sitosteryl ferulate
Itcmdb Generated
ITX-INGREDIENT-64391CFC2D17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1
Mol Wt
590.8890000000002
Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C)C(C)C
Mol Log P
10.0033
In Ch Ikey
ROUSJNZGMHNWOS-OJJOFZOASA-N
Mol2 Path
/TCM_database/2003_3d_all/7763.mol2
Reference
6
Num Hdonors
1
Drug Likeness
0.167
Num Hacceptors
4
Isomeric Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C)C(C)C
Herb Alias Names
Sitosteryl ferulatetrans-Sitosteryl ferulate286011-30-1beta-Sitosterol ferulateFeruloyl-beta-sitosterolUNII-4OLS68TN654OLS68TN65Ferulic acid beta-sitosterol esterSitosterol ferulate
Molecular Weight
590.430
Molecular Weight
590.9 g/mol
Molecular Formula
C39H58O4
Molecular Formula
C39H58O4
Molecular Formula
C39H58O4
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.800
Quantitative Estimate Of Drug Likeness（Qed）
0.167