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: 14Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 72689
- Core Entity Id
- 135338
- Source Entity Count
- 1
- Preferred Name
- irinotecan
- Name En
- Pubchem Id
- 60838
- Smiles Canonical
- CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
- Molecular Formula
- C33H38N4O6
- Molecular Weight
- 586.2800
- Inchikey
- UWKQSNNFCGGAFS-XIFFEERXSA-N
- Inchi
- InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 113.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
irinotecan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
irinotecan
Itcmdb Generated
ITX-INGREDIENT-1109CCBD9FB6
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
586.280
Molecular Formula
C33H38N4O6
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.356