Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11461
- Core Entity Id
- 15906
- Source Entity Count
- 1
- Preferred Name
- Arnidiol 3-o-stearate
- Name En
- Pubchem Id
- 11388451
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C
- Molecular Formula
- C48H84O3
- Molecular Weight
- 709.1970
- Inchikey
- ILEJGXYCUBBGRT-RRQHOZPGSA-N
- Inchi
- InChI=1S/C48H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(50)51-41-30-32-45(6)38(44(41,4)5)29-33-47(8)39(45)27-26-37-43-36(3)35(2)28-31-46(43,7)40(49)34-48(37,47)9/h36-41,43,49H,2,10-34H2,1,3-9H3/t36-,37-,38+,39-,40+,41+,43-,45+,46-,47-,48-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 13.8080
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arnidiol 3-O-stearate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arnidiol 3-o-stearate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnidiol 3-o-stearate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
塞尔维亚蓍草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAI ER WEI YA SHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Serbian Yarrow
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
塞尔维亚蓍草SAI ER WEI YA SHI CAOSerbian Yarrow
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016877
Tcmid
1753
Pub Chem
11388451
Tcmbank
TCMBANKIN048580
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(50)51-41-30-32-45(6)38(44(41,4)5)29-33-47(8)39(45)27-26-37-43-36(3)35(2)28-31-46(43,7)40(49)34-48(37,47)9/h36-41,43,49H,2,10-34H2,1,3-9H3/t36-,37-,38+,39-,40+,41+,43-,45+,46-,47-,48-/m1/s1
Mol Wt
709.197
Mol Log P
13.80799999999997
In Ch Ikey
ILEJGXYCUBBGRT-RRQHOZPGSA-N
Tcm Name
塞尔维亚蓍草
Tcm Name2
SAI ER WEI YA SHI CAO
Mol2 Path
/TCM_database/2007_3d_all/01753.mol2
Reference
2545
Num Hdonors
1
Tcm Name En
Serbian Yarrow
Drug Likeness
0.093
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C)C
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C
Molecular Formula
C48H84O3
Num Rotatable Bonds
17