ID: ALA4756988

Max Phase: Preclinical

Molecular Formula: C23H32O8

Molecular Weight: 436.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@]1(C)[C@@H]2C(=O)[C@H](OC(C)=O)[C@H]3[C@@H](C)/C(=C/C(=O)O)CC[C@@H]3[C@@]2(C)CC[C@@H]1O

Standard InChI:  InChI=1S/C23H32O8/c1-11-13(10-16(26)27)6-7-14-17(11)19(31-12(2)24)18(28)20-22(14,3)9-8-15(25)23(20,4)21(29)30-5/h10-11,14-15,17,19-20,25H,6-9H2,1-5H3,(H,26,27)/b13-10+/t11-,14-,15-,17-,19+,20+,22+,23-/m0/s1

Standard InChI Key:  WAEANVQGSLAADX-IEXSWLDHSA-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: 436.50

Molecular Weight (Monoisotopic): 436.2097

AlogP: 2.13

#Rotatable Bonds: 3

Polar Surface Area: 127.20

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.21

CX Basic pKa:

CX LogP: 2.04

CX LogD: -0.99

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: 2.51

References

1. Vo PHT,Nguyen TDT,Tran HT,Nguyen YN,Doan MT,Nguyen PH,Lien GTK,To DC,Tran MH.  (2021)  Cytotoxic components from the leaves of Erythrophleum fordii induce human acute leukemia cell apoptosis through caspase 3 activation and PARP cleavage.,  31  [PMID:33161122] [10.1016/j.bmcl.2020.127673]

Source

Source(1):

• Scientific Literature