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Sarcotragusolide A
ID: ALA5273432
Chembl Id: CHEMBL5273432
Max Phase: Preclinical
Molecular Formula: C25H36O3
Molecular Weight: 384.56
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/C1=CC(=O)OC1O
Standard InChI: InChI=1S/C25H36O3/c1-16-7-8-19-18(9-10-20-23(2,3)12-6-13-25(19,20)5)24(16,4)14-11-17-15-21(26)28-22(17)27/h9,11,14-16,19-20,22,27H,6-8,10,12-13H2,1-5H3/b14-11+/t16-,19-,20-,22?,24-,25+/m0/s1
Standard InChI Key: ZVDACVYONDZRIP-RZRFSIAHSA-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: 384.56 | Molecular Weight (Monoisotopic): 384.2664 | AlogP: 5.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.11 | CX Basic pKa: ┄ | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: 3.29 |
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):