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Sarcotragusolide D
ID: ALA5289116
Chembl Id: CHEMBL5289116
Max Phase: Preclinical
Molecular Formula: C25H38O3
Molecular Weight: 386.58
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@@H]1CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@@]23C)[C@]1(C)C[C@@H](O)C1=CC(=O)OC1
Standard InChI: InChI=1S/C25H38O3/c1-16-7-8-18-19(9-10-21-23(2,3)11-6-12-24(18,21)4)25(16,5)14-20(26)17-13-22(27)28-15-17/h9,13,16,18,20-21,26H,6-8,10-12,14-15H2,1-5H3/t16-,18-,20-,21+,24+,25-/m1/s1
Standard InChI Key: RMEXTZPUFQZZCC-LJKBMJISSA-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: 386.58 | Molecular Weight (Monoisotopic): 386.2821 | AlogP: 5.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.76 | CX Basic pKa: ┄ | CX LogP: 5.11 | CX LogD: 3.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: 3.47 |
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):