myxotyroside B

ID: ALA562367

Chembl Id: CHEMBL562367

PubChem CID: 25210011

Max Phase: Preclinical

Molecular Formula: C30H47NO6

Molecular Weight: 517.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCC/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/C30H47NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)31-22-21-24-17-19-25(20-18-24)37-30-29(35)28(34)27(33)23(2)36-30/h15-23,27-30,33-35H,3-14H2,1-2H3,(H,31,32)/b16-15-,22-21-/t23-,27-,28+,29+,30-/m0/s1

Standard InChI Key:  GGZPHYAJMQANDM-JNUMMFPKSA-N

Alternative Forms

1. Parent:

   

   ALA562367

   MYXOTYROSIDE B

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

Calculated Properties

Molecular Weight: 517.71

Molecular Weight (Monoisotopic): 517.3403

AlogP: 5.24

#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: 6.25

CX LogD: 6.25

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: 1.45

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