Cyathin Q

ID: ALA3770046

Chembl Id: CHEMBL3770046

PubChem CID: 127026239

Max Phase: Preclinical

Molecular Formula: C21H32O3

Molecular Weight: 332.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C(C=O)=CC[C@@H]2C3=C(C(C)C)CC[C@]3(C)CC[C@@]2(C)[C@H]1O

Standard InChI:  InChI=1S/C21H32O3/c1-13(2)15-8-9-20(3)10-11-21(4)16(17(15)20)7-6-14(12-22)18(24-5)19(21)23/h6,12-13,16,18-19,23H,7-11H2,1-5H3/t16-,18-,19+,20-,21-/m1/s1

Standard InChI Key:  CSMSQWRDDWOVOS-QNDFHXLGSA-N

Alternative Forms

1. Parent:

   

   ALA3770046

   ---

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

Calculated Properties

Molecular Weight: 332.48

Molecular Weight (Monoisotopic): 332.2351

AlogP: 4.06

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: 3.30

References

1. He L, Han J, Li B, Huang L, Ma K, Chen Q, Liu X, Bao L, Liu H..  (2016)  Identification of a new cyathane diterpene that induces mitochondrial and autophagy-dependent apoptosis and shows a potent in vivo anti-colorectal cancer activity.,  111  [PMID:26871659] [10.1016/j.ejmech.2016.01.056]

2. Tang D, Xu YZ, Wang WW, Yang Z, Liu B, Stadler M, Liu LL, Gao JM..  (2019)  Cyathane Diterpenes from Cultures of the Bird's Nest Fungus Cyathus hookeri and Their Neurotrophic and Anti-neuroinflammatory Activities.,  82  (6.0): [PMID:31244147] [10.1021/acs.jnatprod.9b00091]

Source

Source(1):

• Scientific Literature