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
- 17754
- Core Entity Id
- 22906
- Source Entity Count
- 1
- Preferred Name
- (e)-3-hydroxyanethole beta-d-glucopyranoside
- Name En
- Pubchem Id
- 12003254
- Smiles Canonical
- CC=CC1=CC(=C(C=C1)OC)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C16H22O7
- Molecular Weight
- 326.3450
- Inchikey
- XEKKPJUFIFGIJW-BSULOXNCSA-N
- Inchi
- InChI=1S/C16H22O7/c1-3-4-9-5-6-10(21-2)11(7-9)22-16-15(20)14(19)13(18)12(8-17)23-16/h3-7,12-20H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,16-/m1/s1
- Isomeric Smiles
- C/C=C/C1=CC(=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0930
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-3-Hydroxyanethole -beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-3-hydroxyanethole beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-3-hydroxyanethole beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(E)-3-Hydroxyanethole -beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024688
Tcmid
9783
Pub Chem
12003254
Etcm Ingredient
(E)-3-Hydroxyanethole -beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-5D125BC089C3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O7/c1-3-4-9-5-6-10(21-2)11(7-9)22-16-15(20)14(19)13(18)12(8-17)23-16/h3-7,12-20H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,16-/m1/s1
Mol Wt
326.345
Mol Log P
-0.0929999999999998
In Ch Ikey
XEKKPJUFIFGIJW-BSULOXNCSA-N
Num Hdonors
4
Drug Likeness
0.599
Num Hacceptors
7
Isomeric Smiles
C/C=C/C1=CC(=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC=CC1=CC(=C(C=C1)OC)OC2C(C(C(C(O2)CO)O)O)O
Molecular Weight
326.140
Molecular Formula
C16H22O7
Molecular Formula
C16H22O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.599