Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35800
- Core Entity Id
- 42980
- Source Entity Count
- 1
- Preferred Name
- Trimethylgalloylglucose
- Name En
- Pubchem Id
- 129641898
- Smiles Canonical
- CC(C(CO)O)(C(C)(C(C)(C(=O)C(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
- Molecular Formula
- C16H22O10
- Molecular Weight
- 374.3420
- Inchikey
- ZZEGBPFXJUUFLB-XGVBPZLHSA-N
- Inchi
- InChI=1S/C16H22O10/c1-14(24,10(20)6-17)16(3,26)15(2,25)13(23)11(21)7-4-8(18)12(22)9(19)5-7/h4-5,10,17-20,22,24-26H,6H2,1-3H3/t10-,14-,15+,16+/m1/s1
- Isomeric Smiles
- C[C@@]([C@@H](CO)O)([C@@](C)([C@](C)(C(=O)C(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.8386
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trimethylgalloylglucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trimethylgalloylglucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trimethylgalloylglucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trimethylgalloylglucose
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047128
Tcmid
21943
Pub Chem
129641898
Tcmbank
TCMBANKIN017172
Etcm Ingredient
Trimethylgalloylglucose
Itcmdb Generated
ITX-INGREDIENT-E74F6CF672B3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O10/c1-14(24,10(20)6-17)16(3,26)15(2,25)13(23)11(21)7-4-8(18)12(22)9(19)5-7/h4-5,10,17-20,22,24-26H,6H2,1-3H3/t10-,14-,15+,16+/m1/s1
Mol Wt
374.342
Smiles
CC(C(CO)O)(C(C)(C(C)(C(=O)C(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
Mol Log P
-1.8386
In Ch Ikey
ZZEGBPFXJUUFLB-XGVBPZLHSA-N
Num Hdonors
8
Drug Likeness
0.152
Num Hacceptors
10
Isomeric Smiles
C[C@@]([C@@H](CO)O)([C@@](C)([C@](C)(C(=O)C(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
Canonical Smiles
CC(C(CO)O)(C(C)(C(C)(C(=O)C(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
Molecular Weight
374.120
Molecular Weight
374.34 g/mol
Molecular Formula
C16H22O10
Molecular Formula
C16H22O10
Molecular Formula
C16H22O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.442