ID: ALA5203763
Chembl Id: CHEMBL5203763
PubChem CID: 168293346
Max Phase: Preclinical
Molecular Formula: C35H54O9
Molecular Weight: 618.81
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)O
Standard InChI: InChI=1S/C35H54O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(37)43-30-23(3)34(42)25(28-32(4,5)35(28,30)44-31(39)40)19-24(21-36)20-33(41)26(34)18-22(2)29(33)38/h18-19,23,25-26,28,30,36,41-42H,6-17,20-21H2,1-5H3,(H,39,40)/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1
Standard InChI Key: CTEYLSWOKZBUPZ-SAEYGTMWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 618.81 | Molecular Weight (Monoisotopic): 618.3768 | AlogP: 5.88 | #Rotatable Bonds: 15 |
| Polar Surface Area: 150.59 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.32 | CX Basic pKa: ┄ | CX LogP: 6.17 | CX LogD: 5.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 44 | QED Weighted: 0.10 | Np Likeness Score: 2.30 |
| 1. Chianese G, Amin HIM, Maioli C, Reddell P, Parsons P, Cullen J, Johns J, Handoko H, Boyle G, Appendino G, Taglialatela-Scafati O, Gaeta S.. (2022) Cryptic Epoxytiglianes from the Kernels of the Blushwood Tree (Fontainea picrosperma)., 85 (8.0): [PMID:35973043] [10.1021/acs.jnatprod.2c00226] |
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