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
- 24507
- Core Entity Id
- 30429
- Source Entity Count
- 1
- Preferred Name
- Liatrin
- Name En
- Pubchem Id
- 118701560
- Smiles Canonical
- CC=C(COC(=O)C)C(=O)OC1CC2(C=CC(O2)(C(=CC3C1C(=C)C(=O)O3)C)O)C
- Molecular Formula
- C22H26O8
- Molecular Weight
- 418.4420
- Inchikey
- PVBVYSOUXOHMEA-QLPNIUCISA-N
- Inchi
- InChI=1S/C22H26O8/c1-6-15(11-27-14(4)23)20(25)29-17-10-21(5)7-8-22(26,30-21)12(2)9-16-18(17)13(3)19(24)28-16/h6-9,16-18,26H,3,10-11H2,1-2,4-5H3/b12-9-,15-6-/t16-,17-,18+,21-,22-/m1/s1
- Isomeric Smiles
- C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C[C@]2(C=C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8891
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liatrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liatrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Liatrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
查氏蛇鞭菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA SHI SHE BIAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Champman Gay-feather*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
34175-79-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
34175-79-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Liatris lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Liatris lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-135034
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC135034
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
查氏蛇鞭菊CHA SHI SHE BIAN JUChampman Gay-feather*34175-79-6Liatris lactoneNSC-135034NSC135034[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033066
Tcmid
12740
Tcm Id
20279231743011
Pub Chem
1187015605382254
Tcmbank
TCMBANKIN048844
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26O8/c1-6-15(11-27-14(4)23)20(25)29-17-10-21(5)7-8-22(26,30-21)12(2)9-16-18(17)13(3)19(24)28-16/h6-9,16-18,26H,3,10-11H2,1-2,4-5H3/b12-9-,15-6-/t16-,17-,18+,21-,22-/m1/s1
Mol Wt
418.4420000000002
Mol Log P
1.8891
In Ch Ikey
PVBVYSOUXOHMEA-QLPNIUCISA-N
Tcm Name
查氏蛇鞭菊
Tcm Name2
CHA SHI SHE BIAN JU
Mol2 Path
/TCM_database/2007_3d_all/12746.mol2
Reference
661
Num Hdonors
1
Tcm Name En
Champman Gay-feather*
Drug Likeness
0.319
Num Hacceptors
8
Isomeric Smiles
C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C[C@]2(C=C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C
Canonical Smiles
CC=C(COC(=O)C)C(=O)OC1CC2(C=CC(O2)(C(=CC3C1C(=C)C(=O)O3)C)O)C
Herb Alias Names
Liatris lactone34175-79-6NSC135034NSC-135034[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
Molecular Weight
418.4 g/mol
Molecular Formula
C22H26O8
Num Rotatable Bonds
4