| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4516810
Max Phase: Preclinical
Molecular Formula: C29H38O10
Molecular Weight: 546.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@]4([C@H](C)O)OCC/C(=C\C(=O)O)[C@@H]4O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1
Standard InChI: InChI=1S/C29H38O10/c1-17-7-10-27(15-30)21(12-17)38-22-14-20(26(27,3)29(22)16-37-29)39-24(34)6-4-5-9-28(18(2)31)25(35)19(8-11-36-28)13-23(32)33/h4-6,9,12-13,18,20-22,25,30-31,35H,7-8,10-11,14-16H2,1-3H3,(H,32,33)/b6-4-,9-5+,19-13+/t18-,20+,21+,22+,25-,26+,27+,28+,29+/m0/s1
Standard InChI Key: XXRXTLHRXDOWKF-DMIOSSLZSA-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 |
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MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 546.61 | Molecular Weight (Monoisotopic): 546.2465 | AlogP: 1.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 155.28 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.31 | CX Basic pKa: | CX LogP: 0.90 | CX LogD: -2.06 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: 2.74 |
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):