ID: ALA5092720

Max Phase: Preclinical

Molecular Formula: C29H26O11

Molecular Weight: 550.52

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c1)-c1cc3c(c(O)c1[C@@H](O)C2)C(=O)c1c(O)cc(O)cc1C3=O

Standard InChI:  InChI=1S/C29H26O11/c1-9-3-11-5-16(31)20-13(19(11)18(4-9)40-29-28(38)27(37)23(33)10(2)39-29)8-15-22(25(20)35)26(36)21-14(24(15)34)6-12(30)7-17(21)32/h3-4,6-8,10,16,23,27-33,35,37-38H,5H2,1-2H3/t10-,16-,23+,27+,28+,29-/m0/s1

Standard InChI Key:  RGPYQSDFQFLOCA-XSUXDIDESA-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: 550.52

Molecular Weight (Monoisotopic): 550.1475

AlogP: 1.35

#Rotatable Bonds: 2

Polar Surface Area: 194.21

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.29

CX Basic pKa:

CX LogP: 3.28

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: 2.09

References

1. Huynh TH, Lee J, Moon DH, Nguyen TQ, Son S, Hwang S, Du YE, Cui J, Jang JH, Nam SJ, Shin J, Jang J, Lee SK, Oh KB, Oh DC..  (2022)  Gwanakosides A and B, 6-Deoxy-α-l-talopyranose-Bearing Aromatic Metabolites from a Streptomyces sp. and Coculture with Pandoraea sp.,  85  (1.0): [PMID:34931849] [10.1021/acs.jnatprod.1c00703]

Source

Source(1):

• Scientific Literature