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
- 18889
- Core Entity Id
- 24175
- Source Entity Count
- 1
- Preferred Name
- Eupalinilide h
- Name En
- Pubchem Id
- 11361957
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C)(CCl)O
- Molecular Formula
- C20H25ClO7
- Molecular Weight
- 412.8660
- Inchikey
- BIPHVHCLTIDQTE-QATWYSQASA-N
- Inchi
- InChI=1S/C20H25ClO7/c1-5-8(2)17(23)26-10-6-20(25,7-21)12-13(19(4)16(28-19)14(12)22)15-11(10)9(3)18(24)27-15/h5,10-16,22,25H,3,6-7H2,1-2,4H3/b8-5+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CCl)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1002
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupalinilide H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupalinilide h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupalinilide h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupalinilide h
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026136
Tcmid
7573
Pub Chem
11361957
Tcmbank
TCMBANKIN048843
Etcm Ingredient
Eupalinilide H
Itcmdb Generated
ITX-INGREDIENT-746B7AC72737
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25ClO7/c1-5-8(2)17(23)26-10-6-20(25,7-21)12-13(19(4)16(28-19)14(12)22)15-11(10)9(3)18(24)27-15/h5,10-16,22,25H,3,6-7H2,1-2,4H3/b8-5+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1
Mol Wt
412.8660000000002
Smiles
CC=C(C)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C)(CCl)O
Mol Log P
1.100199999999999
In Ch Ikey
BIPHVHCLTIDQTE-QATWYSQASA-N
Mol2 Path
/TCM_database/2007_3d_all/07574.mol2
Reference
4762
Num Hdonors
2
Drug Likeness
0.309
Num Hacceptors
7
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CCl)O
Canonical Smiles
CC=C(C)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C)(CCl)O
Molecular Weight
412.130
Molecular Weight
412.9 g/mol
Molecular Formula
C20H25ClO7
Molecular Formula
C20H25ClO7
Molecular Formula
C20H25ClO7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.056
Quantitative Estimate Of Drug Likeness（Qed）
0.309