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CASEARLUCIN D
ID: ALA458249
Max Phase: Preclinical
Molecular Formula: C31H44O9
Molecular Weight: 560.68
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): casearlucin D
Synonyms from Alternative Forms(1):
Canonical SMILES: C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(C)=O)C[C@@H]1C
Standard InChI: InChI=1S/C31H44O9/c1-10-17(3)12-13-30(9)19(5)14-26(36-20(6)32)31-24(28(37-21(7)33)40-29(31)38-22(8)34)15-23(16-25(30)31)39-27(35)18(4)11-2/h10,15,18-19,23,25-26,28-29H,1,3,11-14,16H2,2,4-9H3/t18?,19-,23+,25+,26+,28+,29-,30-,31-/m0/s1
Standard InChI Key: SVSGAQXPAAFAGR-VPPCHDCASA-N
Associated Targets(Human)
A2780 (11979 Activities)
SK-BR-3 (5175 Activities)
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PC-3 (62116 Activities)
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HCT-116 (91556 Activities)
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LX-1 (17 Activities)
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K562 (73714 Activities)
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ABAE (10 Activities)
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HT-29 (80576 Activities)
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Molecule Features
| Natural Product: Yes | 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 |
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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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Properties
| Molecular Weight: 560.68 | Molecular Weight (Monoisotopic): 560.2985 | AlogP: 5.19 | #Rotatable Bonds: 10 |
| Polar Surface Area: 114.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.15 | Np Likeness Score: 3.22 |
References
| 1. Sai Prakash CV, Hoch JM, Kingston DG.. (2002) Structure and stereochemistry of new cytotoxic clerodane diterpenoids from the bark of Casearia lucida from the Madagascar rainforest., 65 (2): [PMID:11858738] [10.1021/np010405c] |
Source
Source(1):