| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SPHINXOLIDE B
ID: ALA1615234
Max Phase: Preclinical
Molecular Formula: C53H85NO14
Molecular Weight: 960.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CC2=CC(=O)O[C@@H]([C@H](C)[C@@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](O)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(/C)C1)[C@H]2O
Standard InChI: InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17-/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1
Standard InChI Key: MINVLQAHLUCDIO-GLLDUQGXSA-N
Associated Targets(non-human)
Ustilago nuda 4 Activities
Helminthosporium 185 Activities
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Parastagonospora nodorum 325 Activities
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Oculimacula yallundae 312 Activities
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Rhizoctonia solani 2251 Activities
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Alternaria alternata 757 Activities
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Fusarium 166 Activities
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Pyricularia oryzae 1832 Activities
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Botrytis cinerea 4183 Activities
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Phytopythium vexans 4 Activities
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Globisporangium rostratum 4 Activities
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Phytophthora cinnamomi 17 Activities
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Phytophthora citrophthora 55 Activities
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Molecule Features
| 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 |
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: 960.26 | Molecular Weight (Monoisotopic): 959.5970 | AlogP: 6.91 | #Rotatable Bonds: 18 |
| Polar Surface Area: 185.82 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.49 | CX Basic pKa: | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 0 | Heavy Atoms: 68 | QED Weighted: 0.08 | Np Likeness Score: 1.67 |
References
| 1. D'Auria MV, Gomez Paloma L, Minale L, Zampella A, Debitus C, Perez J.. (1995) Neosiphoniamolide A, a novel cyclodepsipeptide, with antifungal activity from the marine sponge Neosiphonia superstes., 58 (1): [PMID:7760068] [10.1021/np50115a017] |
Source
Source(1):