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
- 18877
- Core Entity Id
- 24162
- Source Entity Count
- 1
- Preferred Name
- Eupaglehnin c
- Name En
- Pubchem Id
- 11110771
- Smiles Canonical
- CC=C(CO)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)C)C
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- LQAWDKQOLJURMN-DUROQTLYSA-N
- Inchi
- InChI=1S/C20H26O5/c1-5-15(11-21)20(23)25-17-10-13(3)8-6-7-12(2)9-16-18(17)14(4)19(22)24-16/h5,8-9,16-18,21H,4,6-7,10-11H2,1-3H3/b12-9+,13-8+,15-5-/t16-,17-,18+/m1/s1
- Isomeric Smiles
- C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 3.0111
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupaglehnin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupaglehnin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupaglehnin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupaglehnin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
库页岛泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU YE DAO ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sachalin Eupatorium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
476630-49-6
Role
alias
Source
HERB_v2
Preferred
No
Name
476630-49-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761717
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761717
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50586763
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50586763
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5070918
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5070918
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0158900
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0158900
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9172
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9172
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
库页岛泽兰KU YE DAO ZE LANSachalin Eupatorium*476630-49-6AKOS040761717BDBM50586763CHEMBL5070918CS-0158900HY-N9172[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026124
Tcmid
7561
Pub Chem
11110771138114062
Tcmbank
TCMBANKIN038953
Etcm Ingredient
Eupaglehnin C
Itcmdb Generated
ITX-INGREDIENT-8FDC1A3D8831
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-5-15(11-21)20(23)25-17-10-13(3)8-6-7-12(2)9-16-18(17)14(4)19(22)24-16/h5,8-9,16-18,21H,4,6-7,10-11H2,1-3H3/b12-9+,13-8+,15-5-/t16-,17-,18+/m1/s1
Mol Wt
346.4230000000001
Mol Log P
3.011100000000002
In Ch Ikey
LQAWDKQOLJURMN-DUROQTLYSA-N
Tcm Name
库页岛泽兰
Tcm Name2
KU YE DAO ZE LAN
Mol2 Path
/TCM_database/2007_3d_all/07562.mol2
Reference
4226
Num Hdonors
1
Tcm Name En
Sachalin Eupatorium*
Drug Likeness
0.483
Num Hacceptors
5
Isomeric Smiles
C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C
Canonical Smiles
CC=C(CO)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)C)C
Herb Alias Names
CHEMBL5070918476630-49-6HY-N9172BDBM50586763AKOS040761717CS-0158900[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.483