IngredientID 836
2-(4-hydroxyphenyl)-ethyl-(6-o-caffeoyl)-beta-d-glucopyranoside
C23H26O10
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
- 836
- Core Entity Id
- 4123
- Source Entity Count
- 1
- Preferred Name
- 2-(4-hydroxyphenyl)-ethyl-(6-o-caffeoyl)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 14311190
- Smiles Canonical
- C1=CC(=CC=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O
- Molecular Formula
- C23H26O10
- Molecular Weight
- 462.4510
- Inchikey
- HLUTZZRCDYPATC-FZYQUXMESA-N
- Inchi
- InChI=1S/C23H26O10/c24-15-5-1-13(2-6-15)9-10-31-23-22(30)21(29)20(28)18(33-23)12-32-19(27)8-4-14-3-7-16(25)17(26)11-14/h1-8,11,18,20-26,28-30H,9-10,12H2/b8-4+/t18-,20-,21+,22-,23-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4267
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(4-hydroxyphenyl)-ethyl-(6-o-caffeoyl)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(4-hydroxyphenyl)-ethyl-(6-o-caffeoyl)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004420
Tcmid
36404
Pub Chem
14311190
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H26O10/c24-15-5-1-13(2-6-15)9-10-31-23-22(30)21(29)20(28)18(33-23)12-32-19(27)8-4-14-3-7-16(25)17(26)11-14/h1-8,11,18,20-26,28-30H,9-10,12H2/b8-4+/t18-,20-,21+,22-,23-/m1/s1
Mol Wt
462.4510000000001
Mol Log P
0.426699999999999
In Ch Ikey
HLUTZZRCDYPATC-FZYQUXMESA-N
Num Hdonors
6
Drug Likeness
0.184
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O
Molecular Formula
C23H26O10
Num Rotatable Bonds
8