| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dactylospene F
ID: ALA5286435
Chembl Id: CHEMBL5286435
Max Phase: Preclinical
Molecular Formula: C25H38O2
Molecular Weight: 370.58
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)=CCC[C@@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CCC1=CC(=O)OC1
Standard InChI: InChI=1S/C25H38O2/c1-18(2)8-6-13-24(4)14-7-9-22-21(24)11-10-19(3)25(22,5)15-12-20-16-23(26)27-17-20/h8-9,16,19,21H,6-7,10-15,17H2,1-5H3/t19-,21-,24-,25-/m0/s1
Standard InChI Key: WQKIRAJIGLAPJT-VBCPDFOISA-N
Alternative Forms
Associated Targets(Human)
K562 (73714 Activities)
ASPC1 (1310 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-231 (73002 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
H69AR (106 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L02 (4864 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 370.58 | Molecular Weight (Monoisotopic): 370.2872 | AlogP: 6.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.47 | CX Basic pKa: ┄ | CX LogP: 6.70 | CX LogD: 6.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: 3.42 |
References
| 1. Xu J, Wang M, Liu Z, Zhang W, Ma J, Li G, Li P.. (2023) Terpenoids from the Sponge Sarcotragus sp. Collected in the South China Sea., 86 (2.0): [PMID:36734533] [10.1021/acs.jnatprod.2c00937] |
Source
Source(1):