ID: ALA5278189
Max Phase: Preclinical
Molecular Formula: C44H58O11
Molecular Weight: 762.94
Associated Items:
Canonical SMILES: CC/C=C/C=C/[C@@]1(C)OC(C[C@@H](C)[C@]2(C)C(=O)[C@]3(C)C(C)=C[C@H]4[C@]5(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C(=O)OC)C2=O)=C(C(=O)OC)C1=O
Standard InChI: InChI=1S/C44H58O11/c1-13-14-15-16-19-40(8)33(47)32(34(48)52-11)28(55-40)22-25(2)41(9)35(49)42(10)26(3)23-30-39(7,44(42,36(41)50)37(51)53-12)20-17-29-38(5,6)31(54-27(4)46)18-21-43(29,30)24-45/h14-16,19,23-25,29-31H,13,17-18,20-22H2,1-12H3/b15-14+,19-16+/t25-,29-,30-,31+,39+,40-,41-,42+,43+,44-/m1/s1
Standard InChI Key: IPRUCLFQELTKPQ-KUKUZQMVSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 762.94 | Molecular Weight (Monoisotopic): 762.3979 | AlogP: 6.57 | #Rotatable Bonds: 10 |
| Polar Surface Area: 156.41 | Molecular Species: NEUTRAL | HBA: 11 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.51 | CX LogD: 7.51 |
| Aromatic Rings: ┄ | Heavy Atoms: 55 | QED Weighted: 0.05 | Np Likeness Score: 1.92 |
| 1. Chang JL, Gan YT, Peng XG, Ouyang QX, Pei J, Ruan HL.. (2023) Peniandranoids A-E: Meroterpenoids with Antiviral and Immunosuppressive Activity from a Penicillium sp., 86 (1.0): [PMID:36596229] [10.1021/acs.jnatprod.2c00766] |
Source(1):