(1R,3R,4R,5S,9R,13R)-9-Hydroxymethyl-3-[4-(6-hydroxynaphthalen-1-yl)butyl]-4,16,16-trimethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1(1,5)]octadecane-7,11-dione

ID: ALA4763383

Chembl Id: CHEMBL4763383

PubChem CID: 162660071

Max Phase: Preclinical

Molecular Formula: C32H42O8

Molecular Weight: 554.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc2cc(O)ccc12

Standard InChI:  InChI=1S/C32H42O8/c1-20-27(10-5-4-7-21-8-6-9-22-15-23(34)11-12-26(21)22)40-32-18-28(20)38-30(36)17-25(19-33)37-29(35)16-24(39-32)13-14-31(32,2)3/h6,8-9,11-12,15,20,24-25,27-28,33-34H,4-5,7,10,13-14,16-19H2,1-3H3/t20-,24-,25-,27-,28+,32-/m1/s1

Standard InChI Key:  HKRJMFZJHJZRJJ-ZCOUFJIGSA-N

Alternative Forms

1. Parent:

   

   ALA4763383

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 554.68

Molecular Weight (Monoisotopic): 554.2880

AlogP: 5.19

#Rotatable Bonds: 6

Polar Surface Area: 111.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.78

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: 1.63

References

1. Kobayashi T,Yanagita RC,Irie K.  (2020)  Synthesis and biological activities of simplified aplysiatoxin analogs focused on the CH/π interaction.,  30  (24): [PMID:33130291] [10.1016/j.bmcl.2020.127657]

Source

Source(1):

• Scientific Literature