Mycotrienol I

ID: ALA5287341

Max Phase: Preclinical

Molecular Formula: C26H33NO6

Molecular Weight: 455.55

Names and Identifiers

Canonical SMILES:  CO[C@H]1/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O

Standard InChI:  InChI=1S/C26H33NO6/c1-17-10-9-11-19-14-20(28)15-22(26(19)32)27-24(30)16-21(33-3)12-7-5-4-6-8-13-23(29)18(2)25(17)31/h4-8,10,12,14-15,18,21,23,25,29,31H,9,11,13,16H2,1-3H3,(H,27,30)/b5-4+,8-6+,12-7+,17-10-/t18-,21-,23-,25-/m0/s1

Standard InChI Key:  KDVQXJCAPWJRKD-OVININAMSA-N

Molfile:  

 
     RDKit          2D

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  4 24  1  0
 24 23  1  0
 23 25  2  0
 21 26  1  1
 26 27  1  0
 12 28  1  1
 11 29  1  1
 10 30  1  0
  2 31  2  0
 13 32  1  6
  5 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287341

   ---

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: 455.55

Molecular Weight (Monoisotopic): 455.2308

AlogP: 2.63

#Rotatable Bonds: 1

Polar Surface Area: 112.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.75

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: 1.93

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