ID: ALA3353025

Max Phase: Preclinical

Molecular Formula: C46H76O5

Molecular Weight: 709.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@]3(O)CC[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/C46H76O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)51-37-28-29-44(7)45(49)31-30-43(6)38(36(5)25-24-35(4)34(2)3)26-27-39(43)40(45)32-41(47)46(44,50)33-37/h12-13,15-16,24-25,32,34-39,41,47,49-50H,8-11,14,17-23,26-31,33H2,1-7H3/b13-12-,16-15-,25-24+/t35-,36+,37-,38+,39-,41-,43+,44+,45+,46-/m0/s1

Standard InChI Key:  PNSISTCNWNAKTQ-AIDPMJBASA-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: 709.11

Molecular Weight (Monoisotopic): 708.5693

AlogP: 10.98

#Rotatable Bonds: 19

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.98

CX Basic pKa:

CX LogP: 10.97

CX LogD: 10.97

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: 2.50

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