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
- 5038
- Core Entity Id
- 8791
- Source Entity Count
- 1
- Preferred Name
- 3-o-(e)-caffeoyl-1,4-di-o-galloyl-beta-d-gluco-pyranose
- Name En
- Pubchem Id
- 11017699
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
- Molecular Formula
- C29H26O17
- Molecular Weight
- 646.5100
- Inchikey
- XTFLDMSXWVBSOB-ZNJSTKJGSA-N
- Inchi
- InChI=1S/C29H26O17/c30-10-20-25(45-27(41)12-6-16(33)22(38)17(34)7-12)26(44-21(37)4-2-11-1-3-14(31)15(32)5-11)24(40)29(43-20)46-28(42)13-8-18(35)23(39)19(36)9-13/h1-9,20,24-26,29-36,38-40H,10H2/b4-2+/t20-,24-,25-,26-,29+/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)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4171
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-(E)-Caffeoyl-1,4-di-O-galloyl--beta-D-glucopyranose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-(e)-caffeoyl-1,4-di-o-galloyl-beta-d-gluco-pyranose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-(e)-caffeoyl-1,4-di-o-galloyl-beta-d-gluco-pyranose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-O-(E)-Caffeoyl-1,4-di-O-galloyl--beta-D-glucopyranose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009315
Tcmid
2899
Pub Chem
11017699
Etcm Ingredient
3-O-(E)-Caffeoyl-1,4-di-O-galloyl--beta-D-glucopyranose
Itcmdb Generated
ITX-INGREDIENT-DC93FED30654
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H26O17/c30-10-20-25(45-27(41)12-6-16(33)22(38)17(34)7-12)26(44-21(37)4-2-11-1-3-14(31)15(32)5-11)24(40)29(43-20)46-28(42)13-8-18(35)23(39)19(36)9-13/h1-9,20,24-26,29-36,38-40H,10H2/b4-2+/t20-,24-,25-,26-,29+/m1/s1
Mol Wt
646.5100000000007
Mol Log P
0.4171000000000005
In Ch Ikey
XTFLDMSXWVBSOB-ZNJSTKJGSA-N
Num Hdonors
10
Drug Likeness
0.069
Num Hacceptors
17
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)OC(=O)C4=CC(=C(C(=C4)O)O)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)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Molecular Weight
646.120
Molecular Formula
C29H26O17
Molecular Formula
C29H26O17
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.069