Isophomenone

ID: ALA4466509

Chembl Id: CHEMBL4466509

PubChem CID: 155531633

Max Phase: Preclinical

Molecular Formula: C15H20O4

Molecular Weight: 264.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)C[C@H](O)C[C@@H]1C

Standard InChI:  InChI=1S/C15H20O4/c1-8-4-11(17)5-10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11,13,16-17H,2,4-5,7H2,1,3H3/t8-,11+,13+,14+,15-/m0/s1

Standard InChI Key:  GRZLOZWTNWKPSJ-SXHPEXCUSA-N

Alternative Forms

1. Parent:

   

   ALA4466509

   ---

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: 264.32

Molecular Weight (Monoisotopic): 264.1362

AlogP: 0.98

#Rotatable Bonds: 2

Polar Surface Area: 70.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.58

Np Likeness Score: 3.48

References

1. Nakashima KI, Tomida J, Hirai T, Kawamura Y, Inoue M..  (2019)  Paraconiothins A-J: Sesquiterpenoids from the Endophytic Fungus Paraconiothyrium brasiliense ECN258.,  82  (12): [PMID:31815465] [10.1021/acs.jnatprod.9b00638]

Source

Source(1):

• Scientific Literature