(4beta)-4-(acetyloxy)-12,13-epoxytrichothec-9-ene-9-carboxaldehyde

ID: ALA4449739

Chembl Id: CHEMBL4449739

PubChem CID: 155520846

Max Phase: Preclinical

Molecular Formula: C17H22O5

Molecular Weight: 306.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C=O)CC[C@]3(C)[C@]1(C)[C@]21CO1

Standard InChI:  InChI=1S/C17H22O5/c1-10(19)21-13-7-14-17(9-20-17)16(13,3)15(2)5-4-11(8-18)6-12(15)22-14/h6,8,12-14H,4-5,7,9H2,1-3H3/t12-,13-,14-,15+,16-,17+/m1/s1

Standard InChI Key:  UXBVXYHMEYVPAC-IKIFYQGPSA-N

Alternative Forms

1. Parent:

   

   ALA4449739

   ---

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

Calculated Properties

Molecular Weight: 306.36

Molecular Weight (Monoisotopic): 306.1467

AlogP: 1.79

#Rotatable Bonds: 2

Polar Surface Area: 65.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.94

CX LogD: 0.94

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: 3.51

References

1. Klaiklay S, Rukachaisirikul V, Saithong S, Phongpaichit S, Sakayaroj J..  (2019)  Trichothecenes from a Soil-Derived Trichoderma brevicompactum.,  82  (4): [PMID:30860372] [10.1021/acs.jnatprod.8b00205]

Source

Source(1):

• Scientific Literature