ITCMDBv1
IngredientID 12314

Beta-amyrin linoleate

C48H80O2

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12314
Core Entity Id
16857
Source Entity Count
1
Preferred Name
Beta-amyrin linoleate
Name En
Pubchem Id
5318331
Smiles Canonical
C([H])(=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])/C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]1([H])C([H] )([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([ H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C1(C([H])([H])[H])C([H])([H])[H]
Molecular Formula
C48H80O2
Molecular Weight
689.1660
Inchikey
GSTPMGXNIQLCGP-OHCGCVAASA-N
Inchi
InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-29-30-46(7)39(44(41,4)5)28-31-48(9)40(46)27-26-37-38-36-43(2,3)32-33-45(38,6)34-35-47(37,48)8/h14-15,17-18,26,38-41H,10-13,16,19-25,27-36H2,1-9H3/b15-14+,18-17+/t38?,39?,40?,41-,45+,46-,47?,48+/m0/s1
Isomeric Smiles
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C
Cas Id
Ob Score
Mol Logp
14.5333
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
Beta-amyrin linoleate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-amyrin linoleate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Amyrin linoleate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Amyrin linoleate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
天文草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN WEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Paniculate Spotflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
β-amyrin linoleate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

天文草TIAN WEN CAOPaniculate Spotflowerβ-amyrin linoleate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017970
Tcmid
111830585
Pub Chem
5318331
Tcmbank
TCMBANKIN039019
Etcm Ingredient
beta-Amyrin linoleate
Itcmdb Generated
ITX-INGREDIENT-D0F87A06A4D0

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)50-41-29-30-46(7)39(44(41,4)5)28-31-48(9)40(46)27-26-37-38-36-43(2,3)32-33-45(38,6)34-35-47(37,48)8/h14-15,17-18,26,38-41H,10-13,16,19-25,27-36H2,1-9H3/b15-14+,18-17+/t38?,39?,40?,41-,45+,46-,47?,48+/m0/s1
Mol Wt
689.1659999999998
Smiles
C([H])(=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])/C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]1([H])C([H] )([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([ H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C1(C([H])([H])[H])C([H])([H])[H]
Mol Log P
14.53329999999997
In Ch Ikey
GSTPMGXNIQLCGP-OHCGCVAASA-N
Tcm Name
天文草
Tcm Name2
TIAN WEN CAO
Mol2 Path
/TCM_database/2003_3d_all/408.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Paniculate Spotflower
Drug Likeness
0.097
Num Hacceptors
2
Isomeric Smiles
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
Molecular Weight
688.620
Molecular Formula
C48H80O2
Molecular Formula
C48H80O2
Molecular Formula
C48H80O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.097