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ID: ALA2012315
Max Phase: Preclinical
Molecular Formula: C43H58O8
Molecular Weight: 702.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(OC(=O)OC(C)(C)C)c(O)c3)=C(O)[C@]1(CC=C(C)C)C2=O
Standard InChI: InChI=1S/C43H58O8/c1-26(2)14-13-21-41(12)31(17-15-27(3)4)25-42(22-19-28(5)6)36(46)34(37(47)43(41,38(42)48)23-20-29(7)8)35(45)30-16-18-33(32(44)24-30)50-39(49)51-40(9,10)11/h14-16,18-20,24,31,44,47H,13,17,21-23,25H2,1-12H3/t31-,41+,42-,43+/m0/s1
Standard InChI Key: RXJYHGYAYQLLIF-IZFDFDQMSA-N
Associated Targets(Human)
PBMC 10003 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Bacillus cereus 7522 Activities
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Pseudomonas aeruginosa 123386 Activities
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Salmonella typhimurium 15756 Activities
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Escherichia coli 133304 Activities
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Proteus mirabilis 3894 Activities
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Candida albicans 78123 Activities
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Pichia kudriavzevii 7448 Activities
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Candida parapsilosis 8521 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida tropicalis 8381 Activities
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Cryptococcus neoformans 21258 Activities
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Trichophyton tonsurans 138 Activities
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Nannizzia gypsea 2039 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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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Properties
| Molecular Weight: 702.93 | Molecular Weight (Monoisotopic): 702.4132 | AlogP: 10.67 | #Rotatable Bonds: 12 |
| Polar Surface Area: 127.20 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.22 | CX Basic pKa: | CX LogP: 10.82 | CX LogD: 7.37 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.06 | Np Likeness Score: 1.86 |
References
| 1. Dias KS, Januário JP, D' Dego JL, Dias AL, dos Santos MH, Camps I, Coelho LF, Viegas C.. (2012) Semisynthesis and antimicrobial activity of novel guttiferone-A derivatives., 20 (8): [PMID:22401914] [10.1016/j.bmc.2012.02.023] |
Source
Source(1):