ID: ALA3335131

Max Phase: Preclinical

Molecular Formula: C32H30O14

Molecular Weight: 638.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@@H]1O)C3=O)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O

Standard InChI:  InChI=1S/C32H30O14/c1-31(43)15(35)5-9-17(29(31)41)27(39)23-19(25(9)37)11(33)7-13(45-3)21(23)22-14(46-4)8-12(34)20-24(22)28(40)18-10(26(20)38)6-16(36)32(2,44)30(18)42/h7-8,15-16,29-30,33-36,41-44H,5-6H2,1-4H3/t15-,16-,29-,30-,31-,32-/m1/s1

Standard InChI Key:  HPRQIJBYHJQTCF-WQQAWHSESA-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: 638.58

Molecular Weight (Monoisotopic): 638.1636

AlogP: -0.11

#Rotatable Bonds: 3

Polar Surface Area: 248.58

Molecular Species: NEUTRAL

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: -0.73

CX LogD: -1.07

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: 1.28

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