| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5201393
Max Phase: Preclinical
Molecular Formula: C46H44O15
Molecular Weight: 836.84
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1cc(C[C@@]2(C(=O)O)OC(=O)C(OC(C)(C)[C@@H](O)Cc3cc(C[C@@]4(C(=O)O)OC(=O)C(O)=C4c4ccc(O)cc4)ccc3O)=C2c2ccc(O)cc2)ccc1O
Standard InChI: InChI=1S/C46H44O15/c1-24(2)5-8-29-19-25(6-17-33(29)49)23-46(43(57)58)37(28-11-15-32(48)16-12-28)39(41(54)61-46)59-44(3,4)35(51)21-30-20-26(7-18-34(30)50)22-45(42(55)56)36(38(52)40(53)60-45)27-9-13-31(47)14-10-27/h5-7,9-20,35,47-52H,8,21-23H2,1-4H3,(H,55,56)(H,57,58)/t35-,45+,46+/m0/s1
Standard InChI Key: WYQAMKORCXLVBT-ZHAMERGFSA-N
Associated Targets(Human)
Cytochrome c oxidase subunit 2 250 Activities
Maltase-glucoamylase 654 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Vibrio splendidus 20 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: | 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: 836.84 | Molecular Weight (Monoisotopic): 836.2680 | AlogP: 5.64 | #Rotatable Bonds: 15 |
| Polar Surface Area: 257.81 | Molecular Species: ACID | HBA: 13 | HBD: 8 |
| #RO5 Violations: 4 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 2.89 | CX Basic pKa: | CX LogP: 7.36 | CX LogD: 0.43 |
| Aromatic Rings: 4 | Heavy Atoms: 61 | QED Weighted: 0.05 | Np Likeness Score: 1.20 |
References
| 1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X.. (2022) Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis., 230 [PMID:35063731] [10.1016/j.ejmech.2022.114117] |
Source
Source(1):