ID: ALA3335132

Max Phase: Preclinical

Molecular Formula: C32H22O10

Molecular Weight: 566.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc(O)c4c3C(=O)c3cc(C)c(O)cc3C4=O)c1C2=O

Standard InChI:  InChI=1S/C32H22O10/c1-11-5-14-15(9-18(11)33)30(38)24-20(35)10-21(42-4)25(27(24)31(14)39)26-23-16(6-12(2)28(26)36)29(37)17-7-13(41-3)8-19(34)22(17)32(23)40/h5-10,33-36H,1-4H3

Standard InChI Key:  YZSAXGKYJYWVOD-UHFFFAOYSA-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: 566.52

Molecular Weight (Monoisotopic): 566.1213

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 167.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.61

CX Basic pKa:

CX LogP: 6.31

CX LogD: 4.94

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: 1.21

References

1. Zhou XM, Zheng CJ, Chen GY, Song XP, Han CR, Li GN, Fu YH, Chen WH, Niu ZG..  (2014)  Bioactive anthraquinone derivatives from the mangrove-derived fungus Stemphylium sp. 33231.,  77  (9): [PMID:25136754] [10.1021/np500340y]

Source

Source(1):

• Scientific Literature