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
- 18886
- Core Entity Id
- 24171
- Source Entity Count
- 1
- Preferred Name
- Eupalinilide e
- Name En
- Pubchem Id
- 11188671
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(C2C(C=C(C2C3C1C(=C)C(=O)O3)C)O)(CCl)O
- Molecular Formula
- C20H25ClO6
- Molecular Weight
- 396.8670
- Inchikey
- RQLHOJWFBMNYHW-PBDZIAQESA-N
- Inchi
- InChI=1S/C20H25ClO6/c1-5-9(2)18(23)26-13-7-20(25,8-21)16-12(22)6-10(3)14(16)17-15(13)11(4)19(24)27-17/h5-6,12-17,22,25H,4,7-8H2,1-3H3/b9-5+/t12-,13-,14+,15-,16-,17-,20+/m1/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)O)(CCl)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8890
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupalinilide E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupalinilide E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupalinilide e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupalinilide e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
秤杆升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHENG GAN SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lindley Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno(4,5-b)furan-4-yl) (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
757202-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
757202-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463970
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463970
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
秤杆升麻CHENG GAN SHENG MALindley Eupatorium((3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno(4,5-b)furan-4-yl) (E)-2-methylbut-2-enoate757202-17-8CHEMBL463970[(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026133
Npass
NPC166115
Tcmid
7570
Pub Chem
11188671
Tcmbank
TCMBANKIN045388
Etcm Ingredient
Eupalinilide E
Itcmdb Generated
ITX-INGREDIENT-159694E5C111
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25ClO6/c1-5-9(2)18(23)26-13-7-20(25,8-21)16-12(22)6-10(3)14(16)17-15(13)11(4)19(24)27-17/h5-6,12-17,22,25H,4,7-8H2,1-3H3/b9-5+/t12-,13-,14+,15-,16-,17-,20+/m1/s1
Mol Wt
396.8670000000001
Mol Log P
1.889
In Ch Ikey
RQLHOJWFBMNYHW-PBDZIAQESA-N
Tcm Name
秤杆升麻
Tcm Name2
CHENG GAN SHENG MA
Mol2 Path
/TCM_database/2007_3d_all/07571.mol2
Reference
4762
Num Hdonors
2
Tcm Name En
Lindley Eupatorium
Drug Likeness
0.327
Num Hacceptors
6
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)O)(CCl)O
Canonical Smiles
CC=C(C)C(=O)OC1CC(C2C(C=C(C2C3C1C(=C)C(=O)O3)C)O)(CCl)O
Herb Alias Names
[(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate((3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno(4,5-b)furan-4-yl) (E)-2-methylbut-2-enoateCHEMBL463970757202-17-8
Molecular Weight
396.130
Molecular Weight
396.9 g/mol
Molecular Formula
C20H25ClO6
Molecular Formula
C20H25ClO6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.596
Quantitative Estimate Of Drug Likeness（Qed）
0.327