| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4176306
Max Phase: Preclinical
Molecular Formula: C29H24O12
Molecular Weight: 564.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(COC(=O)c1c(C)cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)OC2=O
Standard InChI: InChI=1S/C29H24O12/c1-10-5-14-22(26(35)21-15(24(14)33)6-13(30)7-16(21)31)25(34)19(10)27(36)40-9-29(38)12(3)20-11(2)18(39-4)8-17(32)23(20)28(37)41-29/h5-8,12,30-32,34,38H,9H2,1-4H3/t12-,29-/m0/s1
Standard InChI Key: VTDIVMBLAPRDQL-AOAWJKDVSA-N
Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
Tritrichomonas suis 162 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus spizizenii 1898 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 564.50 | Molecular Weight (Monoisotopic): 564.1268 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 197.12 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.31 | CX Basic pKa: | CX LogP: 6.94 | CX LogD: 6.58 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: 1.46 |
References
| 1. Chaudhary NK, Pitt JI, Lacey E, Crombie A, Vuong D, Piggott AM, Karuso P.. (2018) Banksialactones and Banksiamarins: Isochromanones and Isocoumarins from an Australian Fungus, Aspergillus banksianus., 81 (7): [PMID:29920099] [10.1021/acs.jnatprod.7b00816] |
Source
Source(1):