Macrolactin T

ID: ALA5268131

Max Phase: Preclinical

Molecular Formula: C24H36O6

Molecular Weight: 420.55

Names and Identifiers

Canonical SMILES:  CC1CC[C@@H](O)/C=C/CC[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1

Standard InChI:  InChI=1S/C24H36O6/c1-19-16-17-21(26)12-8-9-14-23(28)18-22(27)13-6-2-4-10-20(25)11-5-3-7-15-24(29)30-19/h2-8,10,12,15,19-23,25-28H,9,11,13-14,16-18H2,1H3/b5-3+,6-2-,10-4+,12-8+,15-7-/t19?,20-,21+,22+,23+/m1/s1

Standard InChI Key:  XIAQCLJUACZXTD-HSVQPFKZSA-N

Molfile:  

 
     RDKit          2D

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    0.0000    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7146   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8588   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -2.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
 10  9  1  0
 10 11  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  2  0
  1 25  2  0
 25 24  1  0
 21 26  1  1
 19 27  1  6
  8 28  2  0
  2 29  1  1
 14 30  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA5268131

   ---

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: 420.55

Molecular Weight (Monoisotopic): 420.2512

AlogP: 2.89

#Rotatable Bonds: ┄

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: 2.33

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature