ID: ALA3353026

Max Phase: Preclinical

Molecular Formula: C44H76O4

Molecular Weight: 669.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O

Standard InChI:  InChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-40-30-36-38-25-24-37(34(5)23-22-33(4)32(2)3)42(38,6)28-27-39(36)43(7)29-26-35(45)31-44(40,43)47/h22-23,30,32-35,37-40,45,47H,8-21,24-29,31H2,1-7H3/b23-22+/t33-,34+,35-,37+,38-,39-,40-,42+,43+,44-/m0/s1

Standard InChI Key:  ONJYKWSANGGHSP-DMYFEHIWSA-N

Molecule Features

Natural Product: No

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: 669.09

Molecular Weight (Monoisotopic): 668.5744

AlogP: 11.53

#Rotatable Bonds: 19

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa:

CX LogP: 11.81

CX LogD: 11.81

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: 2.26

References

1. Li W, Zhou W, Song SB, Shim SH, Kim YH..  (2014)  Sterol fatty acid esters from the mushroom Hericium erinaceum and their PPAR transactivational effects.,  77  (12): [PMID:25437304] [10.1021/np500234f]

Source

Source(1):

• Scientific Literature