| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MALLOREPANIN
ID: ALA2289445
Max Phase: Preclinical
Molecular Formula: C34H26O22
Molecular Weight: 786.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1c(O)cc2c(c1O)-c1c(cc(O)c(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](OC2=O)[C@@H]1O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-17(40)6-11-20(26(28)46)19-10(5-16(39)23(43)25(19)45)32(50)52-7-18-24(44)29(55-33(11)51)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,24,27,29,34-47H,7H2/t18-,24-,27-,29+,34+/m1/s1
Standard InChI Key: QLLMARJXKLXEEY-LXPSXXTQSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
Corynebacterium accolens 21 Activities
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Staphylococcus aureus 210822 Activities
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Pectobacterium carotovorum 295 Activities
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Molecule Features
| Natural Product: Yes | 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 |
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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: 786.56 | Molecular Weight (Monoisotopic): 786.0916 | AlogP: 0.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 377.42 | Molecular Species: NEUTRAL | HBA: 22 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.29 | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.06 | Np Likeness Score: 1.43 |
References
| 1. Fogliani B, Raharivelomanana P, Bianchini JP, Bouraïma-Madjèbi S, Hnawia E.. (2005) Bioactive ellagitannins from Cunonia macrophylla, an endemic Cunoniaceae from New Caledonia., 66 (2): [PMID:15652581] [10.1016/j.phytochem.2004.11.016] |
Source
Source(1):