IngredientID 3447
3,4,l-o-3,4-dimethoxy-phenylethyl-6-o-cinnamoyl-beta-d-glucopyranose
C27H34O11
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
- 3447
- Core Entity Id
- 7018
- Source Entity Count
- 1
- Preferred Name
- 3,4,l-o-3,4-dimethoxy-phenylethyl-6-o-cinnamoyl-beta-d-glucopyranose
- Name En
- Pubchem Id
- 10256589
- Smiles Canonical
- COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)OC)OC)O)O)OC
- Molecular Formula
- C27H34O11
- Molecular Weight
- 534.5580
- Inchikey
- LZYWUAOYXKIXFZ-RALBZYLMSA-N
- Inchi
- InChI=1S/C27H34O11/c1-32-18-8-5-16(13-20(18)34-3)7-10-23(29)38-26-22(15-28)37-27(25(31)24(26)30)36-12-11-17-6-9-19(33-2)21(14-17)35-4/h5-10,13-14,22,24-28,30-31H,11-12,15H2,1-4H3/b10-7+/t22-,24-,25-,26-,27-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.3443
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4,l-O-3,4-Dimethoxy-phenylethyl-6-O-cinnamoyl--beta-D-gluco-pyranose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4,l-o-3,4-dimethoxy-phenylethyl-6-o-cinnamoyl-beta-d-glucopyranose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4,l-o-3,4-dimethoxy-phenylethyl-6-o-cinnamoyl-beta-d-glucopyranose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3,4,l-O-3,4-Dimethoxy-phenylethyl-6-O-cinnamoyl--beta-D-gluco-pyranose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007489
Tcmid
6283
Pub Chem
10256589
Etcm Ingredient
3,4,l-O-3,4-Dimethoxy-phenylethyl-6-O-cinnamoyl--beta-D-gluco-pyranose
Itcmdb Generated
ITX-INGREDIENT-3ED929C045DB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O11/c1-32-18-8-5-16(13-20(18)34-3)7-10-23(29)38-26-22(15-28)37-27(25(31)24(26)30)36-12-11-17-6-9-19(33-2)21(14-17)35-4/h5-10,13-14,22,24-28,30-31H,11-12,15H2,1-4H3/b10-7+/t22-,24-,25-,26-,27-/m1/s1
Mol Wt
534.5580000000002
Mol Log P
1.344299999999999
In Ch Ikey
LZYWUAOYXKIXFZ-RALBZYLMSA-N
Num Hdonors
3
Drug Likeness
0.268
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)O)O)OC
Canonical Smiles
COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)OC)OC)O)O)OC
Molecular Weight
534.210
Molecular Formula
C27H34O11
Molecular Formula
C27H34O11
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.268