Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 70781
- Core Entity Id
- 133430
- Source Entity Count
- 1
- Preferred Name
- Chitraline
- Name En
- Pubchem Id
- 157105
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)O)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O)O)OC
- Molecular Formula
- C36H38N2O6
- Molecular Weight
- 594.2700
- Inchikey
- BOIKIQGXBLVZFH-WUFINQPMSA-N
- Inchi
- InChI=1S/C36H38N2O6/c1-37-11-9-21-15-31(42-3)29(39)18-25(21)27(37)13-20-5-7-24(8-6-20)44-32-17-23-14-28-34-22(10-12-38(28)2)16-33(43-4)36(41)35(34)26(23)19-30(32)40/h5-8,15-19,27-28,39-41H,9-14H2,1-4H3/t27-,28+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.8000
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 94.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chitraline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Chitraline
Itcmdb Generated
ITX-INGREDIENT-9FD2EA72FF43
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
594.270
Molecular Formula
C36H38N2O6
Fda Maximum Daily Dose (Fdamdd)
0.992
Quantitative Estimate Of Drug Likeness（Qed）
0.245