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Sarcotragusolide B
ID: ALA5266470
Chembl Id: CHEMBL5266470
Max Phase: Preclinical
Molecular Formula: C26H40O4
Molecular Weight: 416.60
Associated Items:
Names and Identifiers
Canonical SMILES: CO[C@H](C[C@]1(C)C2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC[C@@H]1C)C1=CC(=O)O[C@H]1O
Standard InChI: InChI=1S/C26H40O4/c1-16-8-9-18-19(10-11-21-24(2,3)12-7-13-25(18,21)4)26(16,5)15-20(29-6)17-14-22(27)30-23(17)28/h10,14,16,18,20-21,23,28H,7-9,11-13,15H2,1-6H3/t16-,18-,20+,21-,23+,25+,26-/m0/s1
Standard InChI Key: PZSHFBXPTCSIDK-DMDLPOBPSA-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: 416.60 | Molecular Weight (Monoisotopic): 416.2927 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.53 | CX Basic pKa: ┄ | CX LogP: 5.39 | CX LogD: 3.53 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: 3.32 |
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):