Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18883
- Core Entity Id
- 24168
- Source Entity Count
- 1
- Preferred Name
- Eupalinilide b
- Name En
- Pubchem Id
- 11245337
- Smiles Canonical
- CC(=CCO)C(=O)OC1CC(=C)C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4060
- Inchikey
- HCGYMFPNEDDKQY-LSOVPSQHSA-N
- Inchi
- InChI=1S/C20H24O6/c1-10(6-8-21)18(22)25-14-9-11(2)13-5-7-20(4,24)16(13)17-15(14)12(3)19(23)26-17/h5-7,13-17,21,24H,2-3,8-9H2,1,4H3/b10-6+/t13-,14+,15+,16-,17-,20+/m0/s1
- Isomeric Smiles
- C/C(=C\CO)/C(=O)O[C@@H]1CC(=C)[C@@H]2C=C[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4477
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupalinilide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupalinilide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupalinilide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eupalinilide b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
757202-08-7
Role
alias
Source
HERB_v2
Preferred
No
Name
757202-08-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760389
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760389
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463969
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463969
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0027799
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0027799
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-63324
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-63324
Role
alias
Source
HERB_v2
Preferred
No
Name
Eupalinilide-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupalinilide-B
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6955
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6955
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
757202-08-7AKOS040760389CHEMBL463969CS-0027799DA-63324Eupalinilide-BHY-N6955[(3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026130
Tcmid
7567
Pub Chem
11245337133561664
Tcmbank
TCMBANKIN050056
Etcm Ingredient
Eupalinilide B
Itcmdb Generated
ITX-INGREDIENT-FD9D9A167206
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O6/c1-10(6-8-21)18(22)25-14-9-11(2)13-5-7-20(4,24)16(13)17-15(14)12(3)19(23)26-17/h5-7,13-17,21,24H,2-3,8-9H2,1,4H3/b10-6+/t13-,14+,15+,16-,17-,20+/m0/s1
Mol Wt
360.4060000000001
Smiles
CC(=CCO)C(=O)OC1CC(=C)C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O
Mol Log P
1.4477
In Ch Ikey
HCGYMFPNEDDKQY-LSOVPSQHSA-N
Mol2 Path
/TCM_database/2007_3d_all/07568.mol2
Reference
4762
Num Hdonors
2
Drug Likeness
0.45
Num Hacceptors
6
Isomeric Smiles
C/C(=C\CO)/C(=O)O[C@@H]1CC(=C)[C@@H]2C=C[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O
Canonical Smiles
CC(=CCO)C(=O)OC1CC(=C)C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O
Herb Alias Names
757202-08-7[(3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoateEupalinilide-B((3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno(4,5-b)furan-4-yl) (E)-4-hydroxy-2-methylbut-2-enoateCHEMBL463969HY-N6955AKOS040760389DA-63324CS-0027799
Molecular Weight
360.160
Molecular Weight
360.4 g/mol
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.375
Quantitative Estimate Of Drug Likeness（Qed）
0.355