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
- 18879
- Core Entity Id
- 24164
- Source Entity Count
- 1
- Preferred Name
- Eupaglehnin e
- Name En
- Pubchem Id
- 101020398
- Smiles Canonical
- CC1=CC2C(C(CC(=CC(C1)O)C)OC(=O)C)C(C(=O)O2)(CCl)O
- Molecular Formula
- C17H23ClO6
- Molecular Weight
- 358.8180
- Inchikey
- LEQCGOCWIBCMAB-SAKZGAGOSA-N
- Inchi
- InChI=1S/C17H23ClO6/c1-9-4-12(20)5-10(2)7-14-15(13(6-9)23-11(3)19)17(22,8-18)16(21)24-14/h4,7,12-15,20,22H,5-6,8H2,1-3H3/b9-4-,10-7+/t12-,13-,14-,15-,17+/m1/s1
- Isomeric Smiles
- C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\[C@H](C1)O)/C)OC(=O)C)[C@](C(=O)O2)(CCl)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4769
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupaglehnin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupaglehnin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupaglehnin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupaglehnin e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026126
Tcmid
7563
Pub Chem
101020398
Tcmbank
TCMBANKIN049136
Etcm Ingredient
Eupaglehnin E
Itcmdb Generated
ITX-INGREDIENT-752A8F27A9F2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H23ClO6/c1-9-4-12(20)5-10(2)7-14-15(13(6-9)23-11(3)19)17(22,8-18)16(21)24-14/h4,7,12-15,20,22H,5-6,8H2,1-3H3/b9-4-,10-7+/t12-,13-,14-,15-,17+/m1/s1
Mol Wt
358.818
Smiles
CC1=CC2C(C(CC(=CC(C1)O)C)OC(=O)C)C(C(=O)O2)(CCl)O
Mol Log P
1.4769
In Ch Ikey
LEQCGOCWIBCMAB-SAKZGAGOSA-N
Mol2 Path
/TCM_database/2007_3d_all/07564.mol2
Reference
4226
Num Hdonors
2
Drug Likeness
0.441
Num Hacceptors
6
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\[C@H](C1)O)/C)OC(=O)C)[C@](C(=O)O2)(CCl)O
Canonical Smiles
CC1=CC2C(C(CC(=CC(C1)O)C)OC(=O)C)C(C(=O)O2)(CCl)O
Molecular Weight
358.120
Molecular Weight
358.8 g/mol
Molecular Formula
C17H23ClO6
Molecular Formula
C17H23ClO6
Molecular Formula
C17H23ClO6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.879
Quantitative Estimate Of Drug Likeness（Qed）
0.441