ID: ALA4102007
Chembl Id: CHEMBL4102007
PubChem CID: 137661740
Max Phase: Preclinical
Molecular Formula: C15H26O3
Molecular Weight: 254.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CCC[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H](O)[C@@]12O
Standard InChI: InChI=1S/C15H26O3/c1-10-6-5-8-14(4)9-7-11(13(2,3)17)12(16)15(10,14)18/h11-12,16-18H,1,5-9H2,2-4H3/t11-,12-,14+,15+/m1/s1
Standard InChI Key: AOMWFHLGGQJQBA-UXOAXIEHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 254.37 | Molecular Weight (Monoisotopic): 254.1882 | AlogP: 2.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.89 | CX Basic pKa: ┄ | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: 2.47 |
| 1. Liu LL, Ha TK, Ha W, Oh WK, Yang JL, Shi YP.. (2017) Sesquiterpenoids with Various Carbocyclic Skeletons from the Flowers of Chrysanthemum indicum., 80 (2): [PMID:28156114] [10.1021/acs.jnatprod.6b00694] |
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