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Oculatolide B
ID: ALA5287607
Chembl Id: CHEMBL5287607
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Associated Items:
Names and Identifiers
Canonical SMILES: CC1=CCC[C@@H](C)[C@@]1(C)CC/C(C)=C/CCC1=CC(=O)OC1
Standard InChI: InChI=1S/C20H30O2/c1-15(7-5-10-18-13-19(21)22-14-18)11-12-20(4)16(2)8-6-9-17(20)3/h7-8,13,17H,5-6,9-12,14H2,1-4H3/b15-7+/t17-,20+/m1/s1
Standard InChI Key: MZXRVPMOCALWEL-AIAYJJJXSA-N
Alternative Forms
Associated Targets(Human)
K562 (73714 Activities)
ASPC1 (1310 Activities)
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MDA-MB-231 (73002 Activities)
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H69AR (106 Activities)
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L02 (4864 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: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 5.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.43 | CX Basic pKa: ┄ | CX LogP: 5.40 | CX LogD: 5.11 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: 3.63 |
References
| 1. Xu J, Wang M, Liu Z, Zhang W, Ma J, Li G, Li P.. (2023) Terpenoids from the Sponge Sarcotragus sp. Collected in the South China Sea., 86 (2.0): [PMID:36734533] [10.1021/acs.jnatprod.2c00937] |
Source
Source(1):