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
- 18882
- Core Entity Id
- 24167
- Source Entity Count
- 1
- Preferred Name
- Eupalinilide a
- Name En
- Pubchem Id
- 133561663
- Smiles Canonical
- CC(=CCO)C(=O)OC1CC(C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O)(CCl)O
- Molecular Formula
- C20H25ClO7
- Molecular Weight
- 412.8660
- Inchikey
- IXLMITLRFJSJRS-BJMVGYQFSA-N
- Inchi
- InChI=1S/C20H25ClO7/c1-10(5-7-22)17(23)27-13-8-20(26,9-21)12-4-6-19(3,25)15(12)16-14(13)11(2)18(24)28-16/h4-6,12-16,22,25-26H,2,7-9H2,1,3H3/b10-5+
- Isomeric Smiles
- C/C(=C\CO)/C(=O)OC1CC(C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O)(CCl)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8614
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupalinilide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupalinilide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupalinilide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupalinilide a
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
757202-06-5
Role
alias
Source
HERB_v2
Preferred
No
Name
757202-06-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
[6-(Chloromethyl)-6,9-dihydroxy-9-methyl-3-methylidene-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
[6-(Chloromethyl)-6,9-dihydroxy-9-methyl-3-methylidene-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.
秤杆升麻CHENG GAN SHENG MALindley Eupatorium757202-06-5[6-(Chloromethyl)-6,9-dihydroxy-9-methyl-3-methylidene-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
HBIN026129
Tcmid
7566
Pub Chem
133561663
Tcmbank
TCMBANKIN043134
Etcm Ingredient
Eupalinilide A
Itcmdb Generated
ITX-INGREDIENT-A8230A75F082
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25ClO7/c1-10(5-7-22)17(23)27-13-8-20(26,9-21)12-4-6-19(3,25)15(12)16-14(13)11(2)18(24)28-16/h4-6,12-16,22,25-26H,2,7-9H2,1,3H3/b10-5+
Mol Wt
412.8660000000002
Mol Log P
0.8613999999999997
In Ch Ikey
IXLMITLRFJSJRS-BJMVGYQFSA-N
Tcm Name
秤杆升麻
Tcm Name2
CHENG GAN SHENG MA
Mol2 Path
/TCM_database/2007_3d_all/07567.mol2
Reference
4762
Num Hdonors
3
Tcm Name En
Lindley Eupatorium
Drug Likeness
0.271
Num Hacceptors
7
Isomeric Smiles
C/C(=C\CO)/C(=O)OC1CC(C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O)(CCl)O
Canonical Smiles
CC(=CCO)C(=O)OC1CC(C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O)(CCl)O
Herb Alias Names
757202-06-5[6-(Chloromethyl)-6,9-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Molecular Weight
412.130
Molecular Formula
C20H25ClO7
Molecular Formula
C20H25ClO7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.065
Quantitative Estimate Of Drug Likeness（Qed）
0.229