ID: ALA3577209

Max Phase: Preclinical

Molecular Formula: C36H36O11

Molecular Weight: 644.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1CC(=O)c1c(OC)c(C)cc(O)c1C(=O)c1c(OC)cccc1OC

Standard InChI:  InChI=1S/C36H36O11/c1-18-15-21(37)28(33(40)31-24(42-3)11-9-12-25(31)43-4)20(35(18)46-7)17-23(39)30-29(22(38)16-19(2)36(30)47-8)34(41)32-26(44-5)13-10-14-27(32)45-6/h9-16,37-38H,17H2,1-8H3

Standard InChI Key:  DAFHEWKMPBBGIW-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: 644.67

Molecular Weight (Monoisotopic): 644.2258

AlogP: 5.65

#Rotatable Bonds: 13

Polar Surface Area: 147.05

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.06

CX Basic pKa:

CX LogP: 7.06

CX LogD: 6.43

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: 0.24

References

1. Kim H, Yang I, Ryu SY, Won DH, Giri AG, Wang W, Choi H, Chin J, Hahn D, Kim E, Han C, Lee J, Nam SJ, Ho WK, Kang H..  (2015)  Acredinones A and B, voltage-dependent potassium channel inhibitors from the sponge-derived fungus Acremonium sp. F9A015.,  78  (3): [PMID:25689430] [10.1021/np5007586]

2. Yeon JT, Kim H, Kim KJ, Lee J, Won DH, Nam SJ, Kim SH, Kang H, Son YJ..  (2016)  Acredinone C and the Effect of Acredinones on Osteoclastogenic and Osteoblastogenic Activity.,  79  (7): [PMID:27356092] [10.1021/acs.jnatprod.6b00004]

Source

Source(1):

• Scientific Literature