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ID: ALA456511
Max Phase: Preclinical
Molecular Formula: C30H44O8
Molecular Weight: 532.67
Molecule Type: Small molecule
Associated Items:
Representations
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[C@@H]1C
Standard InChI: InChI=1S/C30H44O8/c1-10-17(3)12-13-29(8)19(5)14-25(34-9)30-23(27(35-20(6)31)38-28(30)36-21(7)32)15-22(16-24(29)30)37-26(33)18(4)11-2/h10,15,18-19,22,24-25,27-28H,1,3,11-14,16H2,2,4-9H3/t18?,19-,22+,24+,25+,27+,28-,29-,30-/m0/s1
Standard InChI Key: PRXYABXGJNKXKE-JQOSQATJSA-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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KB (17409 Activities)
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NCI-H187 (598 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Mycobacterium tuberculosis (203094 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: 532.67 | Molecular Weight (Monoisotopic): 532.3036 | AlogP: 5.27 | #Rotatable Bonds: 10 |
| Polar Surface Area: 97.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: 3.40 |
References
| 1. Kanokmedhakul S, Kanokmedhakul K, Kanarsa T, Buayairaksa M.. (2005) New bioactive clerodane diterpenoids from the bark of Casearia grewiifolia., 68 (2): [PMID:15730240] [10.1021/np049757k] |
| 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):