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
- 45098
- Core Entity Id
- 88109
- Source Entity Count
- 1
- Preferred Name
- Beta-Sitosteryl Acetate
- Name En
- Pubchem Id
- 162869061
- Smiles Canonical
- CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
- Molecular Formula
- C31H52O2
- Molecular Weight
- 456.4000
- Inchikey
- PBWOIPCULUXTNY-KOFQUICQSA-N
- Inchi
- InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23+,25-,26+,27-,28-,29+,30+,31-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 9.9000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Sitosteryl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
beta-Sitosteryl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-Sitosteryl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT22602
Tcmbank
TCMBANKIN017321
Etcm Ingredient
beta-Sitosteryl acetate
Itcmdb Generated
ITX-INGREDIENT-1BB60C76A224ITX-INGREDIENT-2B45E0202556ITX-INGREDIENT-76FCA6873BE3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([
H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[H]
Version
v2
Suppress
0
Tcm Name
乔木紫珠
Tcm Name2
QIAO MU ZI ZHU
Mol2 Path
/TCM_database/2003_3d_all/7762.mol2
Reference
6
Tcm Name En
Tree Beautyberry
Molecular Weight
456.400
Molecular Formula
C31H52O2
Molecular Formula
C31H52O2
Fda Maximum Daily Dose (Fdamdd)
0.727
Quantitative Estimate Of Drug Likeness（Qed）
0.283