ID: ALA4567281

Max Phase: Preclinical

Molecular Formula: C25H22O8

Molecular Weight: 450.44

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H22O8/c1-10-8-14(28)20-22(23(29)12-6-5-7-13(27)19(12)25(20)31)17(10)21-16(33-4)9-15(32-3)18(11(2)26)24(21)30/h5-9,20,22,27-28,30H,1-4H3

Standard InChI Key:  VLWWBEWORGGNOX-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: 450.44

Molecular Weight (Monoisotopic): 450.1315

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 130.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.27

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: 1.26

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