ID: ALA3335042

Max Phase: Preclinical

Molecular Formula: C23H22O11

Molecular Weight: 474.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c2c(c1)C(=O)c1cc(C)c(C(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc1C2=O

Standard InChI:  InChI=1S/C23H22O11/c1-8-3-11-12(18(26)16-13(17(11)25)4-9(32-2)5-14(16)24)6-10(8)22(30)33-7-15-19(27)20(28)21(29)23(31)34-15/h3-6,15,19-21,23-24,27-29,31H,7H2,1-2H3/t15-,19-,20+,21-,23+/m1/s1

Standard InChI Key:  XWXRUPJCEUGPHV-ZIXMXCCESA-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: 474.42

Molecular Weight (Monoisotopic): 474.1162

AlogP: -0.56

#Rotatable Bonds: 4

Polar Surface Area: 180.05

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.15

CX Basic pKa:

CX LogP: 1.21

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: 1.32

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