ID: ALA4442275

Max Phase: Preclinical

Molecular Formula: C28H28O8

Molecular Weight: 492.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)O[C@@H](c1ccccc1)[C@@H](O[C@@H]1[C@@H]2C[C@@H](CC(=O)O2)O[C@H]1c1ccccc1)[C@@H]1CC=CC(=O)O1

Standard InChI:  InChI=1S/C28H28O8/c1-17(29)32-25(18-9-4-2-5-10-18)27(21-13-8-14-23(30)34-21)36-28-22-15-20(16-24(31)35-22)33-26(28)19-11-6-3-7-12-19/h2-12,14,20-22,25-28H,13,15-16H2,1H3/t20-,21-,22-,25-,26-,27-,28+/m0/s1

Standard InChI Key:  XIBVVAIWCCINAK-WSRKESHLSA-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: 492.52

Molecular Weight (Monoisotopic): 492.1784

AlogP: 3.76

#Rotatable Bonds: 7

Polar Surface Area: 97.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: 2.03

References

1. Bihud NV, Rasol NE, Imran S, Awang K, Ahmad FB, Mai CW, Leong CO, Cordell GA, Ismail NH..  (2019)  Goniolanceolatins A-H, Cytotoxic Bis-styryllactones from Goniothalamus lanceolatus.,  82  (9): [PMID:31433181] [10.1021/acs.jnatprod.8b01067]

Source

Source(1):

• Scientific Literature