ID: ALA563475

Max Phase: Preclinical

Molecular Formula: C31H49NO6

Molecular Weight: 531.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCCCCCCCCCC/C=C\C(=O)N/C=C\c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C31H49NO6/c1-23(2)15-13-11-9-7-5-4-6-8-10-12-14-16-27(33)32-22-21-25-17-19-26(20-18-25)38-31-30(36)29(35)28(34)24(3)37-31/h14,16-24,28-31,34-36H,4-13,15H2,1-3H3,(H,32,33)/b16-14-,22-21-/t24-,28-,29+,30+,31-/m0/s1

Standard InChI Key:  OEUGFCRAXXFNAR-SRUKPRNUSA-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: 531.73

Molecular Weight (Monoisotopic): 531.3560

AlogP: 5.48

#Rotatable Bonds: 17

Polar Surface Area: 108.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 6.54

CX LogD: 6.54

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: 1.49

References

1. Ohlendorf B, Lorenzen W, Kehraus S, Krick A, Bode HB, König GM..  (2009)  Myxotyrosides A and B, Unusual rhamnosides from Myxococcus sp.,  72  (1): [PMID:19113894] [10.1021/np8005875]

Source

Source(1):

• Scientific Literature