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ID: ALA4459643
Chembl Id: CHEMBL4459643
PubChem CID: 155527499
Max Phase: Preclinical
Molecular Formula: C26H26O7
Molecular Weight: 450.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1C=CC[C@@H]([C@H](O)[C@H](O[C@@H](c2ccccc2)[C@@H](O)[C@@H]2CC=CC(=O)O2)c2ccccc2)O1
Standard InChI: InChI=1S/C26H26O7/c27-21-15-7-13-19(31-21)23(29)25(17-9-3-1-4-10-17)33-26(18-11-5-2-6-12-18)24(30)20-14-8-16-22(28)32-20/h1-12,15-16,19-20,23-26,29-30H,13-14H2/t19-,20-,23-,24-,25-,26+/m0/s1
Standard InChI Key: FFAHIROHRBNAFE-IHZPVSPSSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Molecular Weight: 450.49 | Molecular Weight (Monoisotopic): 450.1679 | AlogP: 2.95 | #Rotatable Bonds: 8 |
Polar Surface Area: 102.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.77 | CX Basic pKa: ┄ | CX LogP: 3.86 | CX LogD: 3.86 |
Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: 1.25 |
1. Bihud NV, Rasol NE, Imran S, Awang K, Ahmad FB, Mai CW, Leong CO, Cordell GA, Ismail NH.. (2019) Goniolanceolatins A-H, Cytotoxic Bis-styryllactones from Goniothalamus lanceolatus., 82 (9): [PMID:31433181] [10.1021/acs.jnatprod.8b01067] |
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