Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43643
- Core Entity Id
- 86654
- Source Entity Count
- 1
- Preferred Name
- 3-O-Methylellagic Acid-4'-O-Β-D-Xylopyroside
- Name En
- Pubchem Id
- 162909069
- Smiles Canonical
- COc1c(OC2OCC(O)C(O)C2O)cc2c(=O)oc3c(O)c(O)cc4c(=O)oc1c2c34
- Molecular Formula
- C20H16O12
- Molecular Weight
- 448.3000
- Inchikey
- ZHUIRVBXBXMQPS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O12/c1-28-15-9(30-20-14(25)12(23)8(22)4-29-20)3-6-11-10-5(18(26)32-17(11)15)2-7(21)13(24)16(10)31-19(6)27/h2-3,8,12,14,20-25H,4H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.3000
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 181.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Methylellagic Acid-4'-O-Β-D-Xylopyroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-methylellagic acid-4'-O-β-D-xylopyroside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT21233
Tcmbank
TCMBANKIN012303
Itcmdb Generated
ITX-INGREDIENT-7E6CA220E3E6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)OC5C(C(C(CO5)O)O)O
Version
v2
Suppress
0
Molecular Formula
C20H16O12