ID: ALA4563358

Max Phase: Preclinical

Molecular Formula: C23H22O12

Molecular Weight: 490.42

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)O)c(C)c1C2=O

Standard InChI:  InChI=1S/C23H22O12/c1-7-14-10(17(26)9-3-8(33-2)4-11(25)16(9)19(14)28)5-12(15(7)22(31)32)34-23-21(30)20(29)18(27)13(6-24)35-23/h3-5,13,18,20-21,23-25,27,29-30H,6H2,1-2H3,(H,31,32)/t13-,18-,20+,21-,23-/m1/s1

Standard InChI Key:  BPBYSDBHBJQMHN-DGBYTARWSA-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: 490.42

Molecular Weight (Monoisotopic): 490.1111

AlogP: -0.64

#Rotatable Bonds: 5

Polar Surface Area: 200.28

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.09

CX Basic pKa:

CX LogP: 0.71

CX LogD: -2.83

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: 1.76

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