| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 15 | Yes |
10091-84-6; C08435; Triacanthine
3-(3-Methyl-but-2-enyl)-3H-purin-6-ylamine
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine
Adenine, 3-(3-methyl-2-butenyl)-, hydrochloride; LS-15079; Triacanthine
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.98 | 6.17 | -15.92 | 2 | 5 | 0 | 70 | 203.249 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_source | Alkaloid from leaves of Holarrhena floribunda, Holarrhena mitis, Holarrhena congolensis and another Holarrhena sp. (poss. Holarrhena wulfsbergii ), also from Gleditsia triac | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 4.24e-01 g/l | DrugBank-experimental |
| biological_use | Antiasthmatic | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Cytokinin | IBScreen Bioactives |
| mechanism | Effects xanthine oxidase | IBScreen Bioactives |
| biological_use | Spasmolytic | IBScreen Bioactives IBScreen Bioactives |
No pre-computed analogs available. Try a structural similarity search.