Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5039
- Core Entity Id
- 8793
- Source Entity Count
- 1
- Preferred Name
- 3-o-(e)-caffeoyl-4-o-galloyl-beta-d-glucopyra-nose
- Name En
- Pubchem Id
- 10885519
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O)O)O
- Molecular Formula
- C22H22O13
- Molecular Weight
- 494.4050
- Inchikey
- IBBFQDJMEDTWOD-UMYSFPICSA-N
- Inchi
- InChI=1S/C22H22O13/c23-8-15-19(35-21(31)10-6-13(26)17(29)14(27)7-10)20(18(30)22(32)33-15)34-16(28)4-2-9-1-3-11(24)12(25)5-9/h1-7,15,18-20,22-27,29-30,32H,8H2/b4-2+/t15-,18-,19-,20-,22-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5644
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-(E)-Caffeoyl-4-O-galloyl--beta-D-glucopyranose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-(e)-caffeoyl-4-o-galloyl-beta-d-glucopyra-nose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-(e)-caffeoyl-4-o-galloyl-beta-d-glucopyra-nose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-O-(E)-Caffeoyl-4-O-galloyl--beta-D-glucopyranose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009316
Tcmid
2903
Pub Chem
10885519
Etcm Ingredient
3-O-(E)-Caffeoyl-4-O-galloyl--beta-D-glucopyranose
Itcmdb Generated
ITX-INGREDIENT-483766F4FFF7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O13/c23-8-15-19(35-21(31)10-6-13(26)17(29)14(27)7-10)20(18(30)22(32)33-15)34-16(28)4-2-9-1-3-11(24)12(25)5-9/h1-7,15,18-20,22-27,29-30,32H,8H2/b4-2+/t15-,18-,19-,20-,22-/m1/s1
Mol Wt
494.4050000000002
Mol Log P
-0.5644000000000007
In Ch Ikey
IBBFQDJMEDTWOD-UMYSFPICSA-N
Num Hdonors
8
Drug Likeness
0.143
Num Hacceptors
13
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O)O)O
Molecular Weight
494.110
Molecular Formula
C22H22O13
Molecular Formula
C22H22O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.143