ANTHOPOGOCHROMENE A

ID: ALA1171259

Max Phase: Preclinical

Molecular Formula: C23H30O5

Molecular Weight: 386.49

Molecule Type: Small molecule

Associated Items:

Representations

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

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 386.49Molecular Weight (Monoisotopic): 386.2093AlogP: 5.29#Rotatable Bonds: 8
Polar Surface Area: 83.83Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 2.91CX Basic pKa: CX LogP: 6.02CX LogD: 2.53
Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.59Np Likeness Score: 2.84

References

1. Iwata N, Kitanaka S..  (2010)  Tetracyclic chromane derivatives from Rhododendron anthopogonoides.,  73  (7): [PMID:20586436] [10.1021/np900543r]

Source