Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10244
- Core Entity Id
- 14545
- Source Entity Count
- 1
- Preferred Name
- Alpha-amyrin linoleate
- Name En
- Pubchem Id
- 9987141
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
- Molecular Formula
- C48H80O2
- Molecular Weight
- 689.1660
- Inchikey
- WFLXMZSTVQZYRO-SOLHQXLDSA-N
- Inchi
- InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-30-32-46(7)39(44(41,4)5)29-33-48(9)40(46)27-26-38-43-37(3)36(2)28-31-45(43,6)34-35-47(38,48)8/h14-15,17-18,26,36-37,39-41,43H,10-13,16,19-25,27-35H2,1-9H3/b15-14-,18-17-/t36-,37+,39+,40-,41+,43+,45-,46+,47-,48-/m1/s1
- Isomeric Smiles
- CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 14.3892
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-amyrin linoleate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-amyrin linoleate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Amyrin linoleate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-amyrin linoleate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL4421505
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4421505
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-amyrin linoleate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL4421505α-amyrin linoleate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015373
Tcmid
111730584
Pub Chem
9987141
Tcmbank
TCMBANKIN041571
Etcm Ingredient
alpha-Amyrin linoleate
Itcmdb Generated
ITX-INGREDIENT-DD2DB9D483B4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-30-32-46(7)39(44(41,4)5)29-33-48(9)40(46)27-26-38-43-37(3)36(2)28-31-45(43,6)34-35-47(38,48)8/h14-15,17-18,26,36-37,39-41,43H,10-13,16,19-25,27-35H2,1-9H3/b15-14-,18-17-/t36-,37+,39+,40-,41+,43+,45-,46+,47-,48-/m1/s1
Mol Wt
689.1659999999999
Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
Mol Log P
14.38919999999997
In Ch Ikey
WFLXMZSTVQZYRO-SOLHQXLDSA-N
Mol2 Path
/TCM_database/2003_3d_all/407.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.097
Num Hacceptors
2
Isomeric Smiles
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
Herb Alias Names
SCHEMBL4421505
Molecular Weight
688.620
Molecular Weight
689.1 g/mol
Molecular Formula
C48H80O2
Molecular Formula
C48H80O2
Molecular Formula
C48H80O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.677
Quantitative Estimate Of Drug Likeness（Qed）
0.097