Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 72854
- Core Entity Id
- 135503
- Source Entity Count
- 1
- Preferred Name
- Isoscoparin
- Name En
- Pubchem Id
- 442611
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C22H22O11
- Molecular Weight
- 462.1200
- Inchikey
- KOMUHHCFAXYRPO-DGHBBABESA-N
- Inchi
- InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.2000
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 186.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Isoscoparin
Itcmdb Generated
ITX-INGREDIENT-D1E6475C5CFA
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
462.120
Molecular Formula
C22H22O11
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.278