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Sanggenon G
ID: ALA5281602
Chembl Id: CHEMBL5281602
Max Phase: Preclinical
Molecular Formula: C40H38O11
Molecular Weight: 694.73
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)=CCCC1=C[C@H](c2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(O)cc2O)O3)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
Standard InChI: InChI=1S/C40H38O11/c1-19(2)4-3-5-20-12-27(24-9-6-21(41)14-29(24)44)36(39(49)26-11-8-23(43)16-31(26)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)25-10-7-22(42)15-30(25)45/h4,6-11,13-16,18,27-28,34,36,41-47,50H,3,5,12,17H2,1-2H3/t27-,28-,34-,36-/m0/s1
Standard InChI Key: VYCKCQBOVSSJSK-PYQWHEAPSA-N
Alternative Forms
Associated Targets(Human)
A549 (127892 Activities)
Calu-3 (339 Activities)
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Associated Targets(non-human)
Influenza A virus (11224 Activities)
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Influenza B virus (2113 Activities)
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Streptococcus pneumoniae (31063 Activities)
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Staphylococcus aureus (210822 Activities)
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rep Replicase polyprotein 1ab (11336 Activities)
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SARS-CoV-2 (38078 Activities)
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Molecule Features
| Natural Product: Yes | 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: 694.73 | Molecular Weight (Monoisotopic): 694.2414 | AlogP: 7.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 205.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 4 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 7.41 | CX Basic pKa: | CX LogP: 8.02 | CX LogD: 7.68 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.07 | Np Likeness Score: 1.79 |
References
| 1. Langeder J, Döring K, Schmietendorf H, Grienke U, Schmidtke M, Rollinger JM.. (2023) 1H NMR-Based Biochemometric Analysis of Morus alba Extracts toward a Multipotent Herbal Anti-Infective., 86 (1.0): [PMID:36543521] [10.1021/acs.jnatprod.2c00481] |
| 2. Wasilewicz A, Kirchweger B, Bojkova D, Abi Saad MJ, Langeder J, Bütikofer M, Adelsberger S, Grienke U, Cinatl J, Petermann O, Scapozza L, Orts J, Kirchmair J, Rabenau HF, Rollinger JM.. (2023) Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach., 86 (2.0): [PMID:36651644] [10.1021/acs.jnatprod.2c00843] |
Source
Source(1):