IngredientID 52813
1-o-(e)-caffeoyl-3-o-galloyl-4,6-(s)-hhdp-β-d-glucopyranose
C36H28O21
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52813
- Core Entity Id
- 95824
- Source Entity Count
- 1
- Preferred Name
- 1-o-(e)-caffeoyl-3-o-galloyl-4,6-(s)-hhdp-β-d-glucopyranose
- Name En
- Pubchem Id
- 85389056
- Smiles Canonical
- O=C(C=Cc1ccc(O)c(O)c1)OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1O
- Molecular Formula
- C36H28O21
- Molecular Weight
- 796.1100
- Inchikey
- FMIYQZIXXGXUEI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H28O21/c37-15-3-1-11(5-16(15)38)2-4-22(43)55-36-30(49)32(57-33(50)12-6-17(39)25(44)18(40)7-12)31-21(54-36)10-53-34(51)13-8-19(41)26(45)28(47)23(13)24-14(35(52)56-31)9-20(42)27(46)29(24)48/h1-9,21,30-32,36-42,44-49H,10H2
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0000
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 357.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-O-(E)-Caffeoyl-3-O-galloyl-4,6-(S)-HHDP-β-D-glucopyranose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-o-(e)-caffeoyl-3-o-galloyl-4,6-(s)-hhdp-β-d-glucopyranose
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN048322
Etcm Ingredient
1-O-(E)-Caffeoyl-3-O-galloyl-4,6-(S)-HHDP-β-D-glucopyranose
Itcmdb Generated
ITX-INGREDIENT-EFA94DDA34F5
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1C2C(C(C(C(O2)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
Mol2 Path
/TCM_database/2007_3d_all/02904.mol2
Reference
4101
Molecular Weight
796.110
Molecular Formula
C36H28O21
Molecular Formula
C36H28O21
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.059