ID: ALA460446

Max Phase: Preclinical

Molecular Formula: C26H53O11P

Molecular Weight: 572.67

Molecule Type: Small molecule

Representations

Synonyms (1): 1-(9-Methylhexadecyl)Lysoplasmanylinositol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCC(C)CCCCCCCCOC[C@@H](O)COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C26H53O11P/c1-3-4-5-8-11-14-19(2)15-12-9-6-7-10-13-16-35-17-20(27)18-36-38(33,34)37-26-24(31)22(29)21(28)23(30)25(26)32/h19-32H,3-18H2,1-2H3,(H,33,34)/t19?,20-,21-,22-,23+,24+,25+,26-/m1/s1

Standard InChI Key:  PPFDZWUHXPNCKF-RCGBBZEASA-N

Molecule Features

Natural Product: Yes

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: 572.67

Molecular Weight (Monoisotopic): 572.3325

AlogP: 2.41

#Rotatable Bonds: 22

Polar Surface Area: 186.37

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.83

CX Basic pKa:

CX LogP: 2.74

CX LogD: 0.36

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.07

Np Likeness Score: 1.02

References

1. Matsunaga S, Nishimura S, Fusetani N..  (2001)  Two new antimicrobial lysoplasmanylinositols from the marine sponge Theonella swinhoei.,  64  (6): [PMID:11421754] [10.1021/np0100439]

Source

Source(1):

• Scientific Literature