Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 70999
- Core Entity Id
- 133648
- Source Entity Count
- 1
- Preferred Name
- CJ0O37KU29
- Name En
- Pubchem Id
- 2520
- Smiles Canonical
- CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
- Molecular Formula
- C54H76N4O8
- Molecular Weight
- 908.5700
- Inchikey
- SGTNSNPWRIOYBX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.8000
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 64.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
CJ0O37KU29
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
CJ0O37KU29
Itcmdb Generated
ITX-INGREDIENT-A27BE63636C6
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
908.570
Molecular Formula
C54H76N4O8
Fda Maximum Daily Dose (Fdamdd)
0.490
Quantitative Estimate Of Drug Likeness（Qed）
0.420