Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 21Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 70046
- Core Entity Id
- 132695
- Source Entity Count
- 1
- Preferred Name
- AP-1
- Name En
- Pubchem Id
- 171361397
- Smiles Canonical
- CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C(=O)CNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)OC
- Molecular Formula
- C64H92N16O20
- Molecular Weight
- 1404.6700
- Inchikey
- MCCIEZLYIAJGSE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C39H40ClN9O8S/c1-22(2)58(55,56)31-10-5-4-8-27(31)43-35-25(40)20-42-39(46-35)44-26-12-11-23(19-30(26)57-3)47-15-17-48(18-16-47)33(51)21-41-28-9-6-7-24-34(28)38(54)49(37(24)53)29-13-14-32(50)45-36(29)52/h4-12,19-20,22,29,41H,13-18,21H2,1-3H3,(H,45,50,52)(H2,42,43,44,46)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0000
- Num H Donors
- 4
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 221.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
AP-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
AP-1
Itcmdb Generated
ITX-INGREDIENT-F6FF84615745
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
1404.670
Molecular Formula
C64H92N16O20
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.025