ID: ALA3353022

Max Phase: Preclinical

Molecular Formula: C46H74O4

Molecular Weight: 691.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h9-10,12-13,15-16,24-25,32,34-37,39-42,47,49H,8,11,14,17-23,26-31,33H2,1-7H3/b10-9-,13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1

Standard InChI Key:  XZUZJKFYUFSQNX-DMKUNACRSA-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: 691.09

Molecular Weight (Monoisotopic): 690.5587

AlogP: 11.64

#Rotatable Bonds: 18

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: 11.61

CX LogD: 11.61

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: 2.56

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