| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549565
Max Phase: Preclinical
Molecular Formula: C29H40O9
Molecular Weight: 532.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C1=C\C(=O)OC[C@@]23CC[C@](C)(O)[C@H]4C[C@@]5(O)[C@@H](C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC1)[C@]25C)O[C@H]43
Standard InChI: InChI=1S/C29H40O9/c1-17-9-12-35-20(18(2)30)7-5-6-8-23(31)37-21-14-22-29(34)15-19-25(38-22)28(27(21,29)4,11-10-26(19,3)33)16-36-24(32)13-17/h5-8,13,18-22,25,30,33-34H,9-12,14-16H2,1-4H3/b7-5+,8-6-,17-13+/t18-,19+,20-,21-,22-,25-,26+,27-,28-,29-/m1/s1
Standard InChI Key: UOCCUNQTUJJNLV-RGKUESPRSA-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 |
|---|
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: 532.63 | Molecular Weight (Monoisotopic): 532.2672 | AlogP: 2.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 131.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.43 | Np Likeness Score: 2.87 |
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):