ID: ALA471183

Max Phase: Preclinical

Molecular Formula: C28H26O8

Molecular Weight: 490.51

Molecule Type: Small molecule

Representations

Synonyms (1): Picramnioside H
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C28H26O8/c1-14-10-18-17(16-8-5-9-19(29)23(16)27(33)24(18)20(30)11-14)12-21-25(31)26(32)22(13-35-21)36-28(34)15-6-3-2-4-7-15/h2-11,17,21-22,25-26,29-32H,12-13H2,1H3/t17-,21-,22-,25-,26-/m1/s1

Standard InChI Key:  HQLGEJWTJQYJJK-AHVPVAHRSA-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: 490.51

Molecular Weight (Monoisotopic): 490.1628

AlogP: 2.82

#Rotatable Bonds: 4

Polar Surface Area: 133.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.49

CX Basic pKa:

CX LogP: 5.19

CX LogD: 5.15

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: 1.40

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