ID: ALA464575

Max Phase: Preclinical

Molecular Formula: C18H26O5

Molecular Weight: 322.40

Molecule Type: Small molecule

Representations

Synonyms (1): Rezishanone D
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C/CC/C(O)=C1\C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2OCC

Standard InChI:  InChI=1S/C18H26O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7,11,13,19,22H,6,8-10H2,1-4H3/b7-5+,14-12+/t11-,13-,17+,18-/m0/s1

Standard InChI Key:  YVLSHRWZRCIYQN-JNULFILWSA-N

Molecule Features

Natural Product: No

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: 322.40

Molecular Weight (Monoisotopic): 322.1780

AlogP: 2.49

#Rotatable Bonds: 5

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.36

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.57

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: 2.51

References

1. Maskey RP, Grün-Wollny I, Laatsch H..  (2005)  Sorbicillin analogues and related dimeric compounds from Penicillium notatum.,  68  (6): [PMID:15974609] [10.1021/np040137t]

Source

Source(1):

• Scientific Literature