Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 5Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33461
- Core Entity Id
- 40384
- Source Entity Count
- 1
- Preferred Name
- Sitosteryl acetate
- Name En
- Pubchem Id
- 45934193
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
- Molecular Formula
- C31H52O2
- Molecular Weight
- 456.7550
- Inchikey
- PBWOIPCULUXTNY-LBKBYZTLSA-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
- 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)C)C(C)C
- Cas Id
- 915-05-9
- Ob Score
- 40.3896
- Mol Logp
- 8.5956
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sitosteryl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sitosteryl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sitosteryl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
β-Sitosteryl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乔木紫珠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAO MU ZI ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tree Beautyberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Sitosterol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Acetoxystigmast-5-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Acetoxystigmast-5-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
915-05-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
915-05-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetyl-.beta.-sitosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetyl-.beta.-sitosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Sitosterol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sitosterol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmast-5-en-3-ol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmast-5-en-3-ol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Sitosterol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Sitosteryl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Sitosteryl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
β-Sitosteryl acetate乔木紫珠QIAO MU ZI ZHUTree Beautyberry.beta.-Sitosterol acetate3beta-Acetoxystigmast-5-ene915-05-9Acetyl-.beta.-sitosterolSitosterol acetateStigmast-5-en-3-ol, acetatebeta-Sitosterol acetatebeta-Sitosteryl acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
915-05-9
Herb
HBIN044165
Npass
NPC44083
Tcmid
1997825280
Tcmsp
MOL001973
Sym Map
SMIT04304
Pub Chem
4593419352119953545036708617
Tcmbank
TCMBANKIN001222
Itcmdb Generated
ITX-INGREDIENT-5A6C7E8595C8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
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
Mol Wt
456.7550000000003
Cas Id
915-05-9
Mol Log P
8.595600000000006
Version
v1,v2
In Ch Ikey
PBWOIPCULUXTNY-LBKBYZTLSA-N
Ob Score
40.3896416540.39
Suppress
0
Tcm Name
乔木紫珠
Tcm Name2
QIAO MU ZI ZHU
Mol2 Path
/TCM_database/2007_3d_all/19994.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Tree Beautyberry
Drug Likeness
0.283
Num Hacceptors
2
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)C)C(C)C
Molecule Weight
456.83
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
Herb Alias Names
beta-Sitosterol acetate915-05-9Sitosterol acetatebeta-Sitosteryl acetate.beta.-Sitosterol acetate3beta-Acetoxystigmast-5-eneStigmast-5-en-3-ol, acetateAcetyl-.beta.-sitosterol.beta.-Sitosteryl acetate
Molecular Formula
C31H52O2
Num Rotatable Bonds
7