Neoallocyathin A4

ID: ALA5267031

Chembl Id: CHEMBL5267031

Max Phase: Preclinical

Molecular Formula: C20H30O4

Molecular Weight: 334.46

Names and Identifiers

Canonical SMILES:  CC(C)[C@]12CC[C@]3(C)CC[C@@]4(C)C(=O)C=C(CO)[C@H](O)C[C@@H]4[C@@]31O2

Standard InChI:  InChI=1S/C20H30O4/c1-12(2)19-8-6-17(3)5-7-18(4)15(20(17,19)24-19)10-14(22)13(11-21)9-16(18)23/h9,12,14-15,21-22H,5-8,10-11H2,1-4H3/t14-,15+,17+,18-,19-,20-/m1/s1

Standard InChI Key:  LQKSGHOBSZIKDO-AKPBFSNOSA-N

Alternative Forms

1. Parent:

   

   ALA5267031

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Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.46

Molecular Weight (Monoisotopic): 334.2144

AlogP: 2.62

#Rotatable Bonds: 2

Polar Surface Area: 70.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: 2.66

References

1. 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