brevenal

ID: ALA1097211

Chembl Id: CHEMBL1097211

PubChem CID: 46886836

Max Phase: Preclinical

Molecular Formula: C39H60O8

Molecular Weight: 656.90

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Brevenal | CHEMBL1097211

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

Standard InChI:  InChI=1S/C39H60O8/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40/h8-10,13,18,21,27-36,41-42H,1,11-12,14-17,19-20,22-24H2,2-7H3/b10-9-,25-13+,26-18+/t27-,28-,29-,30+,31-,32+,33+,34+,35-,36-,37+,38+,39+/m0/s1

Standard InChI Key:  JPBOABGEVHVPNM-GFIBHCGLSA-N

Alternative Forms

1. Parent:

   

   ALA1097211

   BREVENAL

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: 656.90

Molecular Weight (Monoisotopic): 656.4288

AlogP: 6.48

#Rotatable Bonds: 9

Polar Surface Area: 103.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.73

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: ┄

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: 2.88

References

1. Bourdelais AJ, Jacocks HM, Wright JL, Bigwarfe PM, Baden DG..  (2005)  A new polyether ladder compound produced by the dinoflagellate Karenia brevis.,  68  (1): [PMID:15679307] [10.1021/np049797o]

2. 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