Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3139
- Core Entity Id
- 6677
- Source Entity Count
- 1
- Preferred Name
- 3,3',4-o-trimethyl-4'-o-beta-d-glucopyranosyl-ellagicacid
- Name En
- Pubchem Id
- 44567156
- Smiles Canonical
- COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)O2)OC
- Molecular Formula
- C23H22O13
- Molecular Weight
- 506.4160
- Inchikey
- RKFCDGOVCBYSEW-AUUKWEANSA-N
- Inchi
- InChI=1S/C23H22O13/c1-30-9-4-7-12-13-8(22(29)35-19(12)17(9)31-2)5-10(18(32-3)20(13)36-21(7)28)33-23-16(27)15(26)14(25)11(6-24)34-23/h4-5,11,14-16,23-27H,6H2,1-3H3/t11-,14-,15+,16-,23-/m1/s1
- Isomeric Smiles
- COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O2)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.3051
- Num H Donors
- 4
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3',4-o-trimethyl-4'-o-beta-d-glucopyranosyl-ellagicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3',4-o-trimethyl-4'-o-beta-d-glucopyranosyl-ellagicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL463271
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463271
Role
alias
Source
itcmdb_public
Preferred
No
Name
RKFCDGOVCBYSEW-AUUKWEANSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RKFCDGOVCBYSEW-AUUKWEANSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
TMEG
Role
alias
Source
HERB_v2
Preferred
No
Name
TMEG
Role
alias
Source
itcmdb_public
Preferred
No
Name
trimethoxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]dione
Role
alias
Source
HERB_v2
Preferred
No
Name
trimethoxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]dione
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL463271RKFCDGOVCBYSEW-AUUKWEANSA-NTMEGtrimethoxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007129
Tcmid
21945
Pub Chem
44567156
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H22O13/c1-30-9-4-7-12-13-8(22(29)35-19(12)17(9)31-2)5-10(18(32-3)20(13)36-21(7)28)33-23-16(27)15(26)14(25)11(6-24)34-23/h4-5,11,14-16,23-27H,6H2,1-3H3/t11-,14-,15+,16-,23-/m1/s1
Mol Wt
506.4160000000002
Mol Log P
-0.305100000000001
In Ch Ikey
RKFCDGOVCBYSEW-AUUKWEANSA-N
Num Hdonors
4
Drug Likeness
0.197
Num Hacceptors
13
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O2)OC
Canonical Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)O2)OC
Herb Alias Names
TMEGCHEMBL463271RKFCDGOVCBYSEW-AUUKWEANSA-Ntrimethoxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]dione
Molecular Formula
C23H22O13
Num Rotatable Bonds
6