ID: ALA4533201
Chembl Id: CHEMBL4533201
PubChem CID: 155547480
Max Phase: Preclinical
Molecular Formula: C28H38O7
Molecular Weight: 486.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)[C@@]12C=C(C(C)C)CC[C@@]1(C)[C@H]([C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C[C@H]2O
Standard InChI: InChI=1S/C28H38O7/c1-14(2)9-18(23-25(34)19(12-29)24(33)20(13-30)26(23)35)21-10-22(32)28(16(5)31)11-17(15(3)4)7-8-27(21,28)6/h11-15,18,21-22,32-35H,7-10H2,1-6H3/t18-,21+,22-,27+,28-/m1/s1
Standard InChI Key: YOXQWHKLICMAJU-WSAPMCIOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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 |
| 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: 486.61 | Molecular Weight (Monoisotopic): 486.2618 | AlogP: 4.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 132.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.69 | CX Basic pKa: ┄ | CX LogP: 7.17 | CX LogD: 6.26 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: 1.66 |
| 1. Qin XJ, Jin LY, Yu Q, Liu H, Khan A, Yan H, Hao XJ, An LK, Liu HY.. (2018) Eucalypglobulusals A-J, Formyl-Phloroglucinol-Terpene Meroterpenoids from Eucalyptus globulus Fruits., 81 (12): [PMID:30543429] [10.1021/acs.jnatprod.8b00430] |
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