ID: ALA4556119

Max Phase: Preclinical

Molecular Formula: C26H26O7

Molecular Weight: 450.49

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1C=CC[C@@H]([C@H](O)[C@@H](O[C@H]([C@@H]2CC=CC(=O)O2)[C@@H](O)c2ccccc2)c2ccccc2)O1

Standard InChI:  InChI=1S/C26H26O7/c27-21-15-7-13-19(31-21)24(30)25(18-11-5-2-6-12-18)33-26(20-14-8-16-22(28)32-20)23(29)17-9-3-1-4-10-17/h1-12,15-16,19-20,23-26,29-30H,13-14H2/t19-,20-,23-,24-,25-,26+/m0/s1

Standard InChI Key:  URNKAWIWHLPTQJ-IHZPVSPSSA-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: 450.49

Molecular Weight (Monoisotopic): 450.1679

AlogP: 2.95

#Rotatable Bonds: 8

Polar Surface Area: 102.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa:

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: 1.44

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