22-O-beta-D-glucopyranosylmycotrienin

ID: ALA5265904

Max Phase: Preclinical

Molecular Formula: C42H60N2O13

Molecular Weight: 800.94

Names and Identifiers

Canonical SMILES:  CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(c2O)NC(=O)C1

Standard InChI:  InChI=1S/C42H60N2O13/c1-24-14-13-17-28-20-30(55-42-39(51)38(50)37(49)33(23-45)57-42)21-31(36(28)48)44-34(46)22-29(54-4)18-11-6-5-7-12-19-32(25(2)35(24)47)56-41(53)26(3)43-40(52)27-15-9-8-10-16-27/h5-7,11-12,14,18,20-21,25-27,29,32-33,35,37-39,42,45,47-51H,8-10,13,15-17,19,22-23H2,1-4H3,(H,43,52)(H,44,46)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,29-,32-,33+,35-,37+,38-,39+,42+/m0/s1

Standard InChI Key:  LOPJDYUPPPEKRB-NPLGCLJBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5265904

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 800.94

Molecular Weight (Monoisotopic): 800.4095

AlogP: 2.86

#Rotatable Bonds: 8

Polar Surface Area: 233.57

Molecular Species: NEUTRAL

HBA: 13

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.39

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 3.03

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.11

Np Likeness Score: 1.38

References

1. Yang X, Wu W, Li H, Zhang M, Chu Z, Wang X, Sun P..  (2022)  Natural occurrence, bioactivity, and biosynthesis of triene-ansamycins.,  244  [PMID:36240545] [10.1016/j.ejmech.2022.114815]

Source

Source(1):

• Scientific Literature