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CASEARLUCIN A
ID: ALA456075
Max Phase: Preclinical
Molecular Formula: C29H42O8
Molecular Weight: 518.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/C[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](O)C[C@@H]1C
Standard InChI: InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21+,23+,24+,26+,27-,28-,29-/m0/s1
Standard InChI Key: FGGPIWICAGRSLN-UQSIVEBGSA-N
Associated Targets(Human)
KB (17409 Activities)
A549 (127892 Activities)
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1A9 (618 Activities)
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1A9/ptx-10 (150 Activities)
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CAKI-1 (44928 Activities)
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HCT-8 (3484 Activities)
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MCF7 (126967 Activities)
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HOS (906 Activities)
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U-87 MG (3946 Activities)
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SK-MEL-2 (46422 Activities)
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A2780 (11979 Activities)
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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: 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: 518.65 | Molecular Weight (Monoisotopic): 518.2880 | AlogP: 4.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: 3.48 |
References
| 1. Hayashi K, Nakanishi Y, Bastow KF, Cragg G, Nozaki H, Lee KH.. (2002) Antitumor agents. Part 212. Bucidarasins A-C, three new cytotoxic clerodane diterpenes from Bucida buceras., 12 (3): [PMID:11814793] [10.1016/s0960-894x(01)00742-9] |
| 2. 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):