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Echinohalimane B
ID: ALA5283789
Chembl Id: CHEMBL5283789
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Associated Items:
Names and Identifiers
Canonical SMILES: C=C(C)CCCC1=CCC[C@H](C)[C@]1(C)CCC1=CC(=O)OC1O
Standard InChI: InChI=1S/C20H30O3/c1-14(2)7-5-9-17-10-6-8-15(3)20(17,4)12-11-16-13-18(21)23-19(16)22/h10,13,15,19,22H,1,5-9,11-12H2,2-4H3/t15-,19?,20-/m0/s1
Standard InChI Key: LRFAJGFQBYZUJE-VBSNWNEZSA-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: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 4.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.28 | CX Basic pKa: ┄ | CX LogP: 5.09 | CX LogD: 4.73 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: 3.08 |
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):