IngredientID 17768
(e)-4-(3,4-dimethoxyphenyl)but-3-en-1-o-beta-d-glucopyranoside
C18H26O8
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17768
- Core Entity Id
- 22921
- Source Entity Count
- 1
- Preferred Name
- (e)-4-(3,4-dimethoxyphenyl)but-3-en-1-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 11689229
- Smiles Canonical
- COC1=C(C=C(C=C1)C=CCCOC2C(C(C(C(O2)CO)O)O)O)OC
- Molecular Formula
- C18H26O8
- Molecular Weight
- 370.3980
- Inchikey
- FQMBAGOUYLHIOP-JWAQHOERSA-N
- Inchi
- InChI=1S/C18H26O8/c1-23-12-7-6-11(9-13(12)24-2)5-3-4-8-25-18-17(22)16(21)15(20)14(10-19)26-18/h3,5-7,9,14-22H,4,8,10H2,1-2H3/b5-3+/t14-,15-,16+,17-,18-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)/C=C/CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.0764
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-4-(3,4-Dimethoxyphenyl)but-3-en-1-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-4-(3,4-dimethoxyphenyl)but-3-en-1-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-4-(3,4-dimethoxyphenyl)but-3-en-1-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(E)-4-(3,4-Dimethoxyphenyl)but-3-en-1-O--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024704
Tcmid
6277
Pub Chem
11689229
Etcm Ingredient
(E)-4-(3,4-Dimethoxyphenyl)but-3-en-1-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-B31A6840EB29
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H26O8/c1-23-12-7-6-11(9-13(12)24-2)5-3-4-8-25-18-17(22)16(21)15(20)14(10-19)26-18/h3,5-7,9,14-22H,4,8,10H2,1-2H3/b5-3+/t14-,15-,16+,17-,18-/m1/s1
Mol Wt
370.3980000000001
Mol Log P
-0.07640000000000002
In Ch Ikey
FQMBAGOUYLHIOP-JWAQHOERSA-N
Num Hdonors
4
Drug Likeness
0.47
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=C(C=C1)/C=C/CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
Canonical Smiles
COC1=C(C=C(C=C1)C=CCCOC2C(C(C(C(O2)CO)O)O)O)OC
Molecular Weight
368.180
Molecular Formula
C19H28O7
Molecular Formula
C18H26O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.593