Trichoderminol

ID: ALA4534533

Chembl Id: CHEMBL4534533

PubChem CID: 155546915

Max Phase: Preclinical

Molecular Formula: C17H24O5

Molecular Weight: 308.37

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H24O5/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/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15+,16-,17+/m1/s1

Standard InChI Key:  OMKHKSWKBUZDCZ-IKIFYQGPSA-N

Alternative Forms

1. Parent:

   

   ALA4534533

   ---

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: 308.37

Molecular Weight (Monoisotopic): 308.1624

AlogP: 1.58

#Rotatable Bonds: 2

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.63

CX LogD: 0.63

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: 3.72

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