Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12555
- Core Entity Id
- 17125
- Source Entity Count
- 1
- Preferred Name
- Beta-sitosterol palmitate
- Name En
- Pubchem Id
- 13747834
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
- Molecular Formula
- C45H80O2
- Molecular Weight
- 653.1330
- Inchikey
- IWTJDVBNIUPPPB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
- Cas Id
- Ob Score
- 30.9050
- Mol Logp
- 14.0570
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.0700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Sitosterol Palmitate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Sitosterol Palmitate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-sitosterol palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-sitosterol palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-sitosterol palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
CHEBI:176281
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176281
Role
alias
Source
HERB_v2
Preferred
No
Name
SE 29:1/16:0
Role
alias
Source
itcmdb_public
Preferred
No
Name
SE 29:1/16:0
Role
alias
Source
HERB_v2
Preferred
No
Name
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Sitosterol palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Sitosterol palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:176281SE 29:1/16:0[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoateb-Sitosterol palmitate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018310
Tcmid
3820239090
Tcmsp
MOL010315
Sym Map
SMIT11374
Pub Chem
13747834
Tcmbank
TCMBANKIN061068
Etcm Ingredient
beta-sitosterol palmitate
Itcmdb Generated
ITX-INGREDIENT-CB86C8573C50
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3
Mol Wt
653.133
Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
Mol Log P
14.05699999999997
Version
v1,v2
In Ch Ikey
IWTJDVBNIUPPPB-UHFFFAOYSA-N
Ob Score
30.90530.9050891
Suppress
0
Num Hdonors
0
Drug Likeness
0.07
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
Molecule Weight
653.25
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
Herb Alias Names
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoateSE 29:1/16:0b-Sitosterol palmitateCHEBI:176281
Molecular Weight
652.620
Molecular Formula
C45H80O2
Molecular Formula
C12H16O4
Molecular Formula
C45H80O2
Num Rotatable Bonds
21
Fda Maximum Daily Dose (Fdamdd)
0.363
Quantitative Estimate Of Drug Likeness（Qed）
0.070