ID: ALA503618
PubChem CID: 44566238
Product Number: S387817, Order Now?
Max Phase: Preclinical
Molecular Formula: C78H132O21
Molecular Weight: 1405.89
Molecule Type: Small molecule
Associated Items:
Synonyms: Swinholide I | Swinholide I|CHEMBL503618
Canonical SMILES: CO[C@@H]1C[C@H](C)O[C@@H](C(O)C[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)C1
Standard InChI: InChI=1S/C78H132O21/c1-44-23-28-56(79)36-58-20-18-22-61(97-58)40-71(93-16)51(8)66(82)43-68(84)53(10)78(55(12)76(89)47(4)33-69(85)72-41-64(91-14)35-49(6)95-72)99-74(87)32-26-45(2)24-29-57(80)37-59-19-17-21-60(96-59)39-70(92-15)50(7)65(81)42-67(83)52(9)77(98-73(86)31-25-44)54(11)75(88)46(3)27-30-62-38-63(90-13)34-48(5)94-62/h17-20,23-26,31-32,46-72,75-85,88-89H,21-22,27-30,33-43H2,1-16H3/b31-25+,32-26+,44-23+,45-24+/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65-,66-,67+,68+,69?,70-,71-,72+,75-,76-,77-,78-/m0/s1
Standard InChI Key: XUQRQRKUGBIVEH-WOCFJWJXSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1405.89 | Molecular Weight (Monoisotopic): 1404.9261 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Youssef DT, Mooberry SL.. (2006) Hurghadolide A and swinholide I, potent actin-microfilament disrupters from the Red Sea sponge Theonella swinhoei., 69 (1): [PMID:16441091] [10.1021/np050404a] |
Source(1):