ID: ALA3353023

Max Phase: Preclinical

Molecular Formula: C46H76O4

Molecular Weight: 693.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=C[C@H](O)[C@@]2(O)C1

Standard InChI:  InChI=1S/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h12-13,15-16,24-25,32,34-37,39-42,47,49H,8-11,14,17-23,26-31,33H2,1-7H3/b13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1

Standard InChI Key:  SKUAEZOTVFSAIN-VZIDHDPNSA-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: 693.11

Molecular Weight (Monoisotopic): 692.5744

AlogP: 11.86

#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: 13.13

CX Basic pKa:

CX LogP: 11.97

CX LogD: 11.97

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: 2.41

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