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
- 26383
- Core Entity Id
- 32516
- Source Entity Count
- 1
- Preferred Name
- Methyl syringate 4-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21579142
- Smiles Canonical
- COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)OC
- Molecular Formula
- C16H22O10
- Molecular Weight
- 374.3420
- Inchikey
- APHZSLWUGSUBKQ-VBTGVMJWSA-N
- Inchi
- InChI=1S/C16H22O10/c1-22-8-4-7(15(21)24-3)5-9(23-2)14(8)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3/t10-,11-,12+,13-,16+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.3309
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl syringate 4-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl syringate 4-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl syringate 4-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL19806793
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19806793
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl syringate 4-O--beta-D-glucopyranosideSCHEMBL19806793
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035430
Npass
NPC119336
Tcmid
14727
Pub Chem
21579142
Etcm Ingredient
Methyl syringate 4-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-703743DC33EF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O10/c1-22-8-4-7(15(21)24-3)5-9(23-2)14(8)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3/t10-,11-,12+,13-,16+/m1/s1
Mol Wt
374.3420000000002
Mol Log P
-1.3309
In Ch Ikey
APHZSLWUGSUBKQ-VBTGVMJWSA-N
Num Hdonors
4
Drug Likeness
0.442
Num Hacceptors
10
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)OC
Canonical Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)OC
Herb Alias Names
SCHEMBL19806793
Molecular Weight
374.120
Molecular Formula
C16H22O10
Molecular Formula
C16H22O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.442