ID: ALA3335045

Max Phase: Preclinical

Molecular Formula: C32H30O13

Molecular Weight: 622.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(c(O)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@](C)(O)[C@H](O)C1)C2=O

Standard InChI:  InChI=1S/C32H30O13/c1-31(42)9-13-10(6-17(31)34)26(37)19-11(25(13)36)5-15(44-3)23(28(19)39)22-16(45-4)8-14(33)21-24(22)29(40)20-12(27(21)38)7-18(35)32(2,43)30(20)41/h5,8,17-18,30,33-35,39,41-43H,6-7,9H2,1-4H3/t17-,18-,30-,31+,32-/m1/s1

Standard InChI Key:  IEFTVHHVCNGFFB-CYFFLJPJSA-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: 622.58

Molecular Weight (Monoisotopic): 622.1686

AlogP: 0.92

#Rotatable Bonds: 3

Polar Surface Area: 228.35

Molecular Species: NEUTRAL

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.18

CX Basic pKa:

CX LogP: 0.19

CX LogD: -0.28

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: 2.03

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