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ID: ALA4543128
Max Phase: Preclinical
Molecular Formula: C15H22O4
Molecular Weight: 266.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@H](C)[C@@H]1[C@@H](O)C[C@@]2(C)O
Standard InChI: InChI=1S/C15H22O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,8-13,16,18H,5-6H2,1-3H3/t8-,9-,10+,11+,12-,13-,15-/m1/s1
Standard InChI Key: LPIKLQYERDVLLX-JXQOHPDESA-N
Associated Targets(Human)
HONE1 cell line 118 Activities
SUNE1 143 Activities
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HT-29 80576 Activities
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CNE-2 385 Activities
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CNE 323 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 266.34 | Molecular Weight (Monoisotopic): 266.1518 | AlogP: 1.26 | #Rotatable Bonds: 0 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.49 | CX LogD: 0.49 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.51 | Np Likeness Score: 3.45 |
References
| 1. Luo P, Cheng Y, Yin Z, Li C, Xu J, Gu Q.. (2019) Monomeric and Dimeric Cytotoxic Guaianolide-Type Sesquiterpenoids from the Aerial Parts of Chrysanthemum indicum., 82 (2): [PMID:30726671] [10.1021/acs.jnatprod.8b00863] |
Source
Source(1):