ID: ALA4565236

Max Phase: Preclinical

Molecular Formula: C24H20O8

Molecular Weight: 436.42

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(O)c(C2=C(C)C=C(O)C3C(=O)c4c(O)cccc4C(=O)C23)c(O)c1C(C)=O

Standard InChI:  InChI=1S/C24H20O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,20-21,26-28,30H,1-3H3

Standard InChI Key:  JVZATRWGHPFQRA-UHFFFAOYSA-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: 436.42

Molecular Weight (Monoisotopic): 436.1158

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 141.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.11

CX Basic pKa:

CX LogP: 2.80

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: 1.37

References

1. Bae JY, Ali Z, Wang YH, Chittiboyina AG, Zaki AA, Viljoen AM, Khan IA..  (2019)  Anthraquinone-Based Specialized Metabolites from Rhizomes of Bulbine natalensis.,  82  (7): [PMID:31287681] [10.1021/acs.jnatprod.9b00187]

Source

Source(1):

• Scientific Literature