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ID: ALA472013
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (2S,7S,8S)-Sarcophytoxide
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1
Standard InChI: InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19-,20+/m0/s1
Standard InChI Key: OQGXDKRHMBRZCS-JAGNCIKBSA-N
Associated Targets(Human)
Tyrosine-protein kinase LCK 9212 Activities
Associated Targets(non-human)
[Chlorella] fusca 158 Activities
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Microbotryum violaceum 192 Activities
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Human immunodeficiency virus type 1 reverse transcriptase 18245 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: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 5.11 | #Rotatable Bonds: 0 |
| Polar Surface Area: 21.76 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: 3.33 |
References
| 1. Matthée GF, König GM, Wright AD.. (1998) Three new diterpenes from the marine soft coral Lobophytum crassum., 61 (2): [PMID:9548852] [10.1021/np970458n] |
Source
Source(1):