Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 22Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 65894
- Core Entity Id
- 128543
- Source Entity Count
- 1
- Preferred Name
- 01K63SUP8D
- Name En
- Pubchem Id
- 3386
- Smiles Canonical
- CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
- Molecular Formula
- C34H36F6N2O2
- Molecular Weight
- 618.2700
- Inchikey
- RTHCYVBBDHJXIQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0000
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 21.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
01K63SUP8D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
01K63SUP8D
Itcmdb Generated
ITX-INGREDIENT-24FCE9840994
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
618.270
Molecular Formula
C34H36F6N2O2
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.852