ID: ALA4588538

Max Phase: Preclinical

Molecular Formula: C28H28O8

Molecular Weight: 492.52

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H28O8/c1-18(29)33-28(22-15-9-17-24(31)35-22)27(20-12-6-3-7-13-20)36-26(19-10-4-2-5-11-19)25(32)21-14-8-16-23(30)34-21/h2-13,16-17,21-22,25-28,32H,14-15H2,1H3/t21-,22-,25-,26-,27+,28-/m0/s1

Standard InChI Key:  JYCZJIYPDUQPKF-LUWBTYPESA-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: 3.52

#Rotatable Bonds: 9

Polar Surface Area: 108.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.07

CX Basic pKa:

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: 1.47

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