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Peniandranoid A
ID: ALA5278639
Chembl Id: CHEMBL5278639
Max Phase: Preclinical
Molecular Formula: C38H48O10
Molecular Weight: 664.79
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)[C@@]12C(=O)[C@](C)(Cc3c(O)c(C)cc(C(C)=O)c3O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
Standard InChI: InChI=1S/C38H48O10/c1-19-15-23(21(3)40)29(43)24(28(19)42)17-34(7)30(44)36(9)20(2)16-26-35(8,38(36,31(34)45)32(46)47-10)13-11-25-33(5,6)27(48-22(4)41)12-14-37(25,26)18-39/h15-16,18,25-27,42-43H,11-14,17H2,1-10H3/t25-,26-,27+,34-,35+,36+,37+,38-/m1/s1
Standard InChI Key: PJULOTLJOWMJJJ-LSVRNYPASA-N
Alternative Forms
Associated Targets(Human)
HEp-2 (3859 Activities)
HCT-116 (91556 Activities)
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HT-29 (80576 Activities)
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A549 (127892 Activities)
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MCF7 (126967 Activities)
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HeLa (62764 Activities)
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L02 (4864 Activities)
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Associated Targets(non-human)
Influenza A virus (11224 Activities)
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MDCK (10148 Activities)
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Respiratory syncytial virus (3434 Activities)
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dengue virus type 3 (207 Activities)
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Vero (26788 Activities)
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Splenocyte (1641 Activities)
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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 |
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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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Calculated Properties
| Molecular Weight: 664.79 | Molecular Weight (Monoisotopic): 664.3247 | AlogP: 5.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 161.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.03 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 6.35 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.13 | Np Likeness Score: 1.90 |
References
| 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
Source(1):