ID: ALA4176999

Max Phase: Preclinical

Molecular Formula: C20H28O2

Molecular Weight: 300.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)[C@@H]2C3=C(CC[C@@H]4C(C)(C)CCC[C@@]34C)C[C@H]1[C@@H]2O

Standard InChI:  InChI=1S/C20H28O2/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)16(12)15(17(11)21)18(13)22/h13-15,18,22H,1,5-10H2,2-4H3/t13-,14-,15+,18+,20-/m1/s1

Standard InChI Key:  FQDAEGYLRVQRKN-KZWXMACTSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 300.44

Molecular Weight (Monoisotopic): 300.2089

AlogP: 4.05

#Rotatable Bonds: 0

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: 3.08

References

1. Yue Z, Xiao X, Wu J, Zhou X, Liu W, Liu Y, Li H, Chen G, Wu Y, Lei X..  (2018)  ent-Jungermannenone C Triggers Reactive Oxygen Species-Dependent Cell Differentiation in Leukemia Cells.,  81  (2): [PMID:29394050] [10.1021/acs.jnatprod.7b00722]

2. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source

Source(1):

• Scientific Literature