ID: ALA4451474

Max Phase: Preclinical

Molecular Formula: C29H34O7

Molecular Weight: 494.58

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(O)cc2oc3cc(O)c(C/C=C(\C)CO)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C

Standard InChI:  InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-12-20-25-23(14-22(32)29(20)35-5)36-24-13-21(31)19(11-10-18(4)15-30)27(33)26(24)28(25)34/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3/b17-9+,18-10+

Standard InChI Key:  BXFCPUCGPCDZKT-BEQMOXJMSA-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: 494.58

Molecular Weight (Monoisotopic): 494.2305

AlogP: 5.79

#Rotatable Bonds: 9

Polar Surface Area: 120.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.24

CX Basic pKa:

CX LogP: 6.38

CX LogD: 5.92

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: 2.18

References

1. Raksat A, Phukhatmuen P, Yang J, Maneerat W, Charoensup R, Andersen RJ, Wang YA, Pyne SG, Laphookhieo S..  (2020)  Phloroglucinol Benzophenones and Xanthones from the Leaves of Garcinia cowa and Their Nitric Oxide Production and α-Glucosidase Inhibitory Activities.,  83  (1): [PMID:31860303] [10.1021/acs.jnatprod.9b00849]

2. Skácel J, Slusher BS, Tsukamoto T..  (2021)  Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network.,  64  (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664]

Source

Source(1):

• Scientific Literature