ID: ALA4870547

Max Phase: Preclinical

Molecular Formula: C28H36O8

Molecular Weight: 500.59

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@]12C(=O)[C@]3(C)O[C@](C)(C=C4[C@]5(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]41C)[C@@]2(C)C3=O

Standard InChI:  InChI=1S/C28H36O8/c1-15(30)35-18-10-12-27(14-29)16(22(18,2)3)9-11-23(4)17(27)13-24(5)26(7)19(31)25(6,36-24)20(32)28(23,26)21(33)34-8/h13-14,16,18H,9-12H2,1-8H3/t16-,18+,23+,24-,25-,26-,27+,28-/m1/s1

Standard InChI Key:  PLKDXBYFKKMMJK-NYCDKXDVSA-N

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

Properties

Molecular Weight: 500.59

Molecular Weight (Monoisotopic): 500.2410

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 113.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: 2.00

References

1. Stierle AA, Stierle DB, Alverson J, Gibson N..  (2021)  Berkeleylactones and a Citreohybriddione Analogue from Penicillium turbatum.,  84  (12.0): [PMID:34851642] [10.1021/acs.jnatprod.1c00791]

Source

Source(1):

• Scientific Literature