Annularin A

ID: ALA4556749

Chembl Id: CHEMBL4556749

Cas Number: 628302-54-5

PubChem CID: 637272

Max Phase: Preclinical

Molecular Formula: C10H14O4

Molecular Weight: 198.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](O)c1oc(=O)cc(OC)c1C

Standard InChI:  InChI=1S/C10H14O4/c1-4-7(11)10-6(2)8(13-3)5-9(12)14-10/h5,7,11H,4H2,1-3H3/t7-/m0/s1

Standard InChI Key:  PMAGWBXRCQWPNQ-ZETCQYMHSA-N

Alternative Forms

1. Parent:

   

   ALA4556749

   2H-pyran-2-one, 6-[(1S)-1-hydroxypropyl]-4-methoxy-5-methyl-

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 198.22

Molecular Weight (Monoisotopic): 198.0892

AlogP: 1.40

#Rotatable Bonds: 3

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 0.80

CX LogD: 0.80

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.80

Np Likeness Score: 0.89

References

1. Huang L, Ding L, Li X, Wang N, Yan Y, Yang M, Cui W, Benjamin Naman C, Cheng K, Zhang W, Zhang B, Jin H, He S..  (2019)  A new lateral root growth inhibitor from the sponge-derived fungus Aspergillus sp. LS45.,  29  (13): [PMID:31078410] [10.1016/j.bmcl.2019.04.051]

Source

Source(1):

• Scientific Literature