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STELLETTIN C
ID: ALA487082
Max Phase: Preclinical
Molecular Formula: C32H42O5
Molecular Weight: 506.68
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): stellettin C
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)\C=C\C=C(/C)c4ccc(C)c(=O)o4)C(=O)C[C@@H]23)C1(C)C
Standard InChI: InChI=1S/C32H42O5/c1-19(24-13-12-21(3)29(35)37-24)10-9-11-20(2)28-23(34)18-26-31(7)17-15-27(36-22(4)33)30(5,6)25(31)14-16-32(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,19-10+,28-20-/t25-,26-,27-,31-,32-/m0/s1
Standard InChI Key: FXUTZQWZMMBKRZ-GGFYILIVSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
HL-60 (67320 Activities)
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BGC-823 (3035 Activities)
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Bel-7402 (4577 Activities)
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HeLa (62764 Activities)
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MV4-11 (7307 Activities)
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U-87 MG (3946 Activities)
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Associated Targets(non-human)
Streptococcus pyogenes (16140 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 506.68 | Molecular Weight (Monoisotopic): 506.3032 | AlogP: 6.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.04 | CX LogD: 6.04 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: 2.62 |
References
| 1. Lv F, Deng Z, Li J, Fu H, van Soest RW, Proksch P, Lin W.. (2004) Isomalabaricane-type compounds from the marine sponge Rhabdastrella aff. distincta., 67 (12): [PMID:15620246] [10.1021/np040145+] |
| 2. Tasdemir D, Mangalindan GC, Concepción GP, Verbitski SM, Rabindran S, Miranda M, Greenstein M, Hooper JN, Harper MK, Ireland CM.. (2002) Bioactive isomalabaricane triterpenes from the marine sponge Rhabdastrella globostellata., 65 (2): [PMID:11858759] [10.1021/np0104020] |
| 3. Chen B, Qiu P, Xu B, Zhao Q, Gu YC, Fu L, Bi S, Lan L, Wang CY, Guo YW.. (2022) Cytotoxic and Antibacterial Isomalabaricane Terpenoids from the Sponge Rhabdastrella globostellata., 85 (7.0): [PMID:35767002] [10.1021/acs.jnatprod.2c00348] |
Source
Source(1):