psoroxanthin

ID: ALA255933

Chembl Id: CHEMBL255933

PubChem CID: 24854052

Max Phase: Preclinical

Molecular Formula: C18H14O6

Molecular Weight: 326.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Psoroxanthin | psoroxanthin|CHEMBL255933|SCHEMBL12312463

Canonical SMILES:  O=c1c2c(O)cccc2oc2ccc3c(c12)CC(C1(CO)CO1)O3

Standard InChI:  InChI=1S/C18H14O6/c19-7-18(8-22-18)14-6-9-11(24-14)4-5-13-15(9)17(21)16-10(20)2-1-3-12(16)23-13/h1-5,14,19-20H,6-8H2

Standard InChI Key:  LWMFXNWNAFUDRZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA255933

   PSOROXANTHIN

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

Calculated Properties

Molecular Weight: 326.30

Molecular Weight (Monoisotopic): 326.0790

AlogP: 1.72

#Rotatable Bonds: 2

Polar Surface Area: 92.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.41

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: 2.14

References

1. Leet JE, Liu X, Drexler DM, Cantone JL, Huang S, Mamber SW, Fairchild CR, Hussain R, Newman DJ, Kingston DG..  (2008)  Cytotoxic xanthones from Psorospermum molluscum from the Madagascar rain forest.,  71  (3): [PMID:18247570] [10.1021/np070523l]

Source

Source(1):

• Scientific Literature