ID: ALA4797529

Max Phase: Preclinical

Molecular Formula: C20H32O5

Molecular Weight: 352.47

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1CC[C@]2(O)[C@](C)(CCC[C@]2(C)C(=O)O)[C@]1(O)CC/C(C)=C/CO

Standard InChI:  InChI=1S/C20H32O5/c1-14(8-13-21)6-11-19(24)15(2)7-12-20(25)17(3,16(22)23)9-5-10-18(19,20)4/h8,21,24-25H,2,5-7,9-13H2,1,3-4H3,(H,22,23)/b14-8+/t17-,18-,19+,20-/m1/s1

Standard InChI Key:  MTGREHKFXJOFSS-ZWWBBUNMSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 352.47

Molecular Weight (Monoisotopic): 352.2250

AlogP: 2.80

#Rotatable Bonds: 5

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.56

CX Basic pKa:

CX LogP: 2.34

CX LogD: -0.41

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: 2.46

References

1. Meng LH,Li XM,Zhang FZ,Wang YN,Wang BG.  (2020)  Talascortenes A-G, Highly Oxygenated Diterpenoid Acids from the Sea-Anemone-Derived Endozoic Fungus Talaromyces scorteus AS-242.,  83  (8): [PMID:32813522] [10.1021/acs.jnatprod.0c00628]

Source

Source(1):

• Scientific Literature