Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18859
- Core Entity Id
- 24141
- Source Entity Count
- 1
- Preferred Name
- Eupachinilide e
- Name En
- Pubchem Id
- 101731296
- Smiles Canonical
- CC(=CCO)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C)(CCl)O
- Molecular Formula
- C20H25ClO8
- Molecular Weight
- 428.8650
- Inchikey
- JNLCQVGOEVZPLZ-GQEGKNDZSA-N
- Inchi
- InChI=1S/C20H25ClO8/c1-8(4-5-22)17(24)27-10-6-20(26,7-21)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,22-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1
- Isomeric Smiles
- C/C(=C\CO)/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
- 0.0726
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupachinilide E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupachinilide e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupachinilide e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupachinilide e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.02,6.012,14)tetradecan-7-yl) (E)-4-hydroxy-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.02,6.012,14)tetradecan-7-yl) (E)-4-hydroxy-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,6R,7R,9R,10S,11S,12R,14S)-9-(Chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.0,.0,)tetradecan-7-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,6R,7R,9R,10S,11S,12R,14S)-9-(Chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.0,.0,)tetradecan-7-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
691851-94-2
Role
alias
Source
HERB_v2
Preferred
No
Name
691851-94-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462890
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462890
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.02,6.012,14)tetradecan-7-yl) (E)-4-hydroxy-2-methylbut-2-enoate(1S,2R,6R,7R,9R,10S,11S,12R,14S)-9-(Chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.0,.0,)tetradecan-7-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid691851-94-2CHEMBL462890
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026105
Tcmid
7543
Pub Chem
10173129621578012
Tcmbank
TCMBANKIN048236
Etcm Ingredient
Eupachinilide E
Itcmdb Generated
ITX-INGREDIENT-80E7103A2613
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25ClO8/c1-8(4-5-22)17(24)27-10-6-20(26,7-21)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,22-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1
Mol Wt
428.8650000000002
Smiles
CC(=CCO)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C)(CCl)O
Mol Log P
0.07259999999999966
In Ch Ikey
JNLCQVGOEVZPLZ-GQEGKNDZSA-N
Mol2 Path
/TCM_database/2007_3d_all/07544.mol2
Reference
4739, 4762
Num Hdonors
3
Drug Likeness
0.248
Num Hacceptors
8
Isomeric Smiles
C/C(=C\CO)/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(=CCO)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C)(CCl)O
Herb Alias Names
((1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.02,6.012,14)tetradecan-7-yl) (E)-4-hydroxy-2-methylbut-2-enoate(1S,2R,6R,7R,9R,10S,11S,12R,14S)-9-(Chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.0,.0,)tetradecan-7-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid(1S,2R,6R,7R,9R,10S,11S,12R,14S)-9-(Chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.0,.0,]tetradecan-7-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoateCHEMBL462890691851-94-2
Molecular Weight
428.120
Molecular Weight
428.9 g/mol
Molecular Formula
C20H25ClO8
Molecular Formula
C20H25ClO8
Molecular Formula
C20H25ClO8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.656
Quantitative Estimate Of Drug Likeness（Qed）
0.211