| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583127
Max Phase: Preclinical
Molecular Formula: C30H42O9
Molecular Weight: 546.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C/C=C/[C@@H](OCC/C(C)=C/C(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1C[C@@H](O)[C@@]2(C)[C@@]12CO2)[C@@H](C)O
Standard InChI: InChI=1S/C30H42O9/c1-19-10-12-29(24(14-19)39-25-16-23(32)28(29,4)30(25)18-38-30)17-37-27(34)15-20(2)11-13-36-22(21(3)31)8-6-7-9-26(33)35-5/h6-9,14-15,21-25,31-32H,10-13,16-18H2,1-5H3/b8-6+,9-7+,20-15+/t21-,22-,23-,24-,25-,28-,29-,30-/m1/s1
Standard InChI Key: ZCRBTLSNHWRJKQ-KFOJMXJCSA-N
Associated Targets(Human)
HCC70 557 Activities
BT-549 31254 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 |
|---|
MDA-MB-468 9477 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 546.66 | Molecular Weight (Monoisotopic): 546.2829 | AlogP: 2.95 | #Rotatable Bonds: 11 |
| Polar Surface Area: 124.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.13 | Np Likeness Score: 2.82 |
References
| 1. Lee SR, Seok S, Ryoo R, Choi SU, Kim KH.. (2019) Macrocyclic Trichothecene Mycotoxins from a Deadly Poisonous Mushroom, Podostroma cornu-damae., 82 (1): [PMID:30457333] [10.1021/acs.jnatprod.8b00823] |
Source
Source(1):