ID: ALA4777746

Max Phase: Preclinical

Molecular Formula: C21H30O7

Molecular Weight: 394.46

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@]1(C)[C@@H]2[C@@H](O)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/C21H30O7/c1-10-11(9-14(23)24)5-6-12-15(10)16(25)17(26)18-20(12,2)8-7-13(22)21(18,3)19(27)28-4/h9-10,12-13,15,17-18,22,26H,5-8H2,1-4H3,(H,23,24)/b11-9+/t10-,12-,13-,15-,17-,18+,20+,21-/m0/s1

Standard InChI Key:  BAQRTBNVWZOSFW-MZHJXODHSA-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: 394.46

Molecular Weight (Monoisotopic): 394.1992

AlogP: 1.56

#Rotatable Bonds: 2

Polar Surface Area: 121.13

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.27

CX Basic pKa:

CX LogP: 1.60

CX LogD: -1.38

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: 2.65

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