ANTHOPOGOCHROMENE A
ID: ALA1171259
Max Phase: Preclinical
Molecular Formula: C23H30O5
Molecular Weight: 386.49
Molecule Type: Small molecule
Associated Items:
ID: ALA1171259
Max Phase: Preclinical
Molecular Formula: C23H30O5
Molecular Weight: 386.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=C\CC[C@@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1)CC(=O)CC(C)C
Standard InChI: InChI=1S/C23H30O5/c1-14(2)11-17(24)12-15(3)7-6-9-23(5)10-8-18-19(28-23)13-16(4)20(21(18)25)22(26)27/h7-8,10,13-14,25H,6,9,11-12H2,1-5H3,(H,26,27)/b15-7+/t23-/m0/s1
Standard InChI Key: JWCJVZVWTGSSPQ-KETROQBRSA-N
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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 386.49 | Molecular Weight (Monoisotopic): 386.2093 | AlogP: 5.29 | #Rotatable Bonds: 8 |
Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 2.91 | CX Basic pKa: | CX LogP: 6.02 | CX LogD: 2.53 |
Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: 2.84 |
1. Iwata N, Kitanaka S.. (2010) Tetracyclic chromane derivatives from Rhododendron anthopogonoides., 73 (7): [PMID:20586436] [10.1021/np900543r] |
Source(1):