ID: ALA477330

Max Phase: Preclinical

Molecular Formula: C28H26O9

Molecular Weight: 506.51

Molecule Type: Small molecule

Representations

Synonyms (1): Mayoside E
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cc(O)c2c(c1)[C@@](O)(C[C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O

Standard InChI:  InChI=1S/C28H26O9/c1-14-10-17-23(19(30)11-14)26(33)22-16(8-5-9-18(22)29)28(17,35)12-20-24(31)25(32)21(13-36-20)37-27(34)15-6-3-2-4-7-15/h2-11,20-21,24-25,29-32,35H,12-13H2,1H3/t20-,21-,24-,25-,28-/m1/s1

Standard InChI Key:  DHPCXWBWRWPXDU-VRAYHDTKSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 506.51

Molecular Weight (Monoisotopic): 506.1577

AlogP: 1.92

#Rotatable Bonds: 4

Polar Surface Area: 153.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.31

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: 1.46

References

1. Diaz F, Chai HB, Mi Q, Su BN, Vigo JS, Graham JG, Cabieses F, Farnsworth NR, Cordell GA, Pezzuto JM, Swanson SM, Kinghorn AD..  (2004)  Anthrone and oxanthrone C-glycosides from Picramnia latifolia collected in Peru.,  67  (3): [PMID:15043409] [10.1021/np030479j]

Source

Source(1):

• Scientific Literature