ID: ALA1097207

Max Phase: Preclinical

Molecular Formula: C61H78O15

Molecular Weight: 1051.28

Molecule Type: Small molecule

Representations

Synonyms (1): Beta-Naphthoylbrevetoxin
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(COC(=O)c1ccc2ccccc2c1)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1

Standard InChI:  InChI=1S/C61H78O15/c1-32(31-65-56(64)37-16-15-35-12-9-10-13-36(35)23-37)20-38-24-47(62)61(8)51(66-38)26-43-44(73-61)25-42-39(67-43)14-11-18-57(4)52(70-42)30-60(7)50(74-57)28-49-58(5,76-60)19-17-40-54(72-49)33(2)21-41-46(68-40)29-59(6)48(69-41)27-45-55(75-59)34(3)22-53(63)71-45/h9-16,22-23,33,38-52,54-55,62H,1,17-21,24-31H2,2-8H3/b14-11-/t33-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49+,50-,51-,52-,54-,55-,57+,58-,59+,60+,61+/m1/s1

Standard InChI Key:  KUEAKEAUSBTUFE-HLBAPNLUSA-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: 1051.28

Molecular Weight (Monoisotopic): 1050.5341

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Truxal LT, Bourdelais AJ, Jacocks H, Abraham WM, Baden DG..  (2010)  Characterization of tamulamides A and B, polyethers isolated from the marine dinoflagellate Karenia brevis.,  73  (4): [PMID:20218657] [10.1021/np900541w]

Source

Source(1):

• Scientific Literature