Tamulamide B

ID: ALA1097209

Chembl Id: CHEMBL1097209

PubChem CID: 46211327

Max Phase: Preclinical

Molecular Formula: C34H43NO10

Molecular Weight: 625.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@@H]1O[C@@H]2C[C@]3(C)O[C@@H]4C=C[C@@H]5O[C@@H]6C=C[C@@H]7O[C@H](/C=C/C=C/C=O)C=C[C@H]7O[C@H]6C[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O

Standard InChI:  InChI=1S/C34H43NO10/c1-19(37)35-18-32-21(38)14-27-31(43-32)17-34(2)33(44-27)16-30-26(45-34)12-11-25-29(42-30)15-28-24(40-25)10-9-22-23(41-28)8-7-20(39-22)6-4-3-5-13-36/h3-13,20-33,38H,14-18H2,1-2H3,(H,35,37)/b5-3+,6-4+/t20-,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34+/m1/s1

Standard InChI Key:  CPSGTWUSXJPPFV-WBUGLCRUSA-N

Alternative Forms

1. Parent:

   

   ALA1097209

   TAMULAMIDE 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: 625.72

Molecular Weight (Monoisotopic): 625.2887

AlogP: 1.79

#Rotatable Bonds: 5

Polar Surface Area: 131.01

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.50

CX LogD: 0.50

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: 2.03

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