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
- 38183
- Core Entity Id
- 62509
- Source Entity Count
- 1
- Preferred Name
- 1-(2'-gamma-pyranone)-6-caffeoyl-alpha-d-pyranoglucose
- Name En
- Pubchem Id
- 124708092
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=COC=CC3=O)O)O)O)O)O
- Molecular Formula
- C20H20O11
- Molecular Weight
- 436.3690
- Inchikey
- CLFSHBHNICRSDA-LURJDZGJSA-N
- Inchi
- InChI=1S/C20H20O11/c21-11-3-1-10(7-13(11)23)2-4-16(24)29-9-15-17(25)18(26)19(27)20(31-15)30-14-8-28-6-5-12(14)22/h1-8,15,17-21,23,25-27H,9H2/b4-2+/t15-,17-,18+,19-,20-/m0/s1
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=COC=CC3=O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5060
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(2'-gamma-Pyranone)-6-caffeoyl--alpha-D-pyranoglucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(2'-gamma-pyranone)-6-caffeoyl-alpha-d-pyranoglucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(2'-gamma-pyranone)-6-caffeoyl-alpha-d-pyranoglucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(2'-γ-pyranone)-6-caffeoyl-α-d-pyranoglucose
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2'-gamma-Pyranone)-6-caffeoyl--alpha-D-pyranoglucose1-(2'-γ-pyranone)-6-caffeoyl-α-d-pyranoglucose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000989
Tcmid
18240
Pub Chem
124708092
Tcmbank
TCMBANKIN058121
Etcm Ingredient
1-(2'-gamma-Pyranone)-6-caffeoyl--alpha-D-pyranoglucose
Itcmdb Generated
ITX-INGREDIENT-7475015F3C9A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O11/c21-11-3-1-10(7-13(11)23)2-4-16(24)29-9-15-17(25)18(26)19(27)20(31-15)30-14-8-28-6-5-12(14)22/h1-8,15,17-21,23,25-27H,9H2/b4-2+/t15-,17-,18+,19-,20-/m0/s1
Mol Wt
436.3690000000001
Smiles
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=COC=CC3=O)O)O)O)O)O
Mol Log P
-0.5060000000000009
In Ch Ikey
CLFSHBHNICRSDA-LURJDZGJSA-N
Num Hdonors
5
Drug Likeness
0.224
Num Hacceptors
11
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=COC=CC3=O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=COC=CC3=O)O)O)O)O)O
Molecular Weight
436.100
Molecular Weight
436.4 g/mol
Molecular Formula
C20H20O11
Molecular Formula
C20H20O11
Molecular Formula
C20H20O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.224