Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 65895
- Core Entity Id
- 128544
- Source Entity Count
- 1
- Preferred Name
- 05V02F2KDG
- Name En
- Pubchem Id
- 77999
- Smiles Canonical
- CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3
- Molecular Formula
- C36H38N6O6S2
- Molecular Weight
- 714.2300
- Inchikey
- YASAKCUCGLMORW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1000
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 96.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
05V02F2KDG
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
05V02F2KDG
Itcmdb Generated
ITX-INGREDIENT-C3BD6BC554E0
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
714.230
Molecular Formula
C36H38N6O6S2
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.680