ID: ALA448170

Max Phase: Preclinical

Molecular Formula: C15H18O4

Molecular Weight: 262.30

Molecule Type: Small molecule

Representations

Synonyms (1): Illudinic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1C(=O)C2=C(C[C@](C)(C(=O)O)C2)[C@](C)(O)C12CC2

Standard InChI:  InChI=1S/C15H18O4/c1-8-11(16)9-6-13(2,12(17)18)7-10(9)14(3,19)15(8)4-5-15/h19H,1,4-7H2,2-3H3,(H,17,18)/t13-,14+/m1/s1

Standard InChI Key:  XVLXBOQONSPNGH-KGLIPLIRSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 262.30

Molecular Weight (Monoisotopic): 262.1205

AlogP: 1.84

#Rotatable Bonds: 1

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.32

CX Basic pKa:

CX LogP: 1.66

CX LogD: -1.29

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: 2.75

References

1. Dufresne C, Young K, Pelaez F, Gonzalez del Val A, Valentino D, Graham A, Platas G, Bernard A, Zink D..  (1997)  Illudinic acid, a novel illudane sesquiterpene antibiotic.,  60  (2): [PMID:9051915] [10.1021/np960596x]

Source

Source(1):

• Scientific Literature