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
- 18885
- Core Entity Id
- 24170
- Source Entity Count
- 1
- Preferred Name
- Eupalinilide d
- Name En
- Pubchem Id
- 11347578
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(=C2CC(C(C2C3C1C(=C)C(=O)O3)(C)O)Cl)CO
- Molecular Formula
- C15H19ClO5
- Molecular Weight
- 314.7650
- Inchikey
- JNRJLCSYIQFLDS-DKLFCYGSSA-N
- Inchi
- InChI=1S/C15H19ClO5/c1-6-3-8(17)12-10(6)13-11(7(2)14(19)21-13)9(18)4-15(12,20)5-16/h3,8-13,17-18,20H,2,4-5H2,1H3/t8-,9-,10+,11-,12-,13-,15+/m1/s1
- Isomeric Smiles
- CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(CCl)O)O)C(=C)C(=O)O3)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3719
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupalinilide D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupalinilide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupalinilide d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupalinilide d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
757202-14-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
757202-14-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514640
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514640
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0027796
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0027796
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7003
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7003
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-107256
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-107256
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one757202-14-5AKOS037514640CS-0027796FS-7003HY-107256
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026132
Tcmid
7569
Pub Chem
11347578131801362
Tcmbank
TCMBANKIN038288
Etcm Ingredient
Eupalinilide D
Itcmdb Generated
ITX-INGREDIENT-F79752CF5C3F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H19ClO5/c1-6-3-8(17)12-10(6)13-11(7(2)14(19)21-13)9(18)4-15(12,20)5-16/h3,8-13,17-18,20H,2,4-5H2,1H3/t8-,9-,10+,11-,12-,13-,15+/m1/s1
Mol Wt
314.765
Smiles
CC=C(C)C(=O)OC1CC(=C2CC(C(C2C3C1C(=C)C(=O)O3)(C)O)Cl)CO
Mol Log P
0.3719
In Ch Ikey
JNRJLCSYIQFLDS-DKLFCYGSSA-N
Mol2 Path
/TCM_database/2007_3d_all/07570.mol2
Reference
4762
Num Hdonors
3
Drug Likeness
0.282
Num Hacceptors
5
Isomeric Smiles
CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(CCl)O)O)C(=C)C(=O)O3)O
Canonical Smiles
CC1=CC(C2C1C3C(C(CC2(CCl)O)O)C(=C)C(=O)O3)O
Herb Alias Names
757202-14-5(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-oneAKOS037514640FS-7003HY-107256CS-0027796(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one
Molecular Weight
314.090
Molecular Weight
396.9 g/mol
Molecular Formula
C15H19ClO5
Molecular Formula
C20H25ClO6
Molecular Formula
C15H19ClO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.087
Quantitative Estimate Of Drug Likeness（Qed）
0.282