amantelide A

ID: ALA3594368

Chembl Id: CHEMBL3594368

PubChem CID: 122182608

Max Phase: Preclinical

Molecular Formula: C44H84O11

Molecular Weight: 789.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C1=C/C(=O)OC(C(C)(C)C)CC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCC1

Standard InChI:  InChI=1S/C44H84O11/c1-32-13-5-26-39(51)30-40(52)27-11-24-37(49)22-9-20-35(47)18-7-16-33(45)14-6-15-34(46)17-8-19-36(48)21-10-23-38(50)25-12-28-41(53)31-42(44(2,3)4)55-43(54)29-32/h29,33-42,45-53H,5-28,30-31H2,1-4H3/b32-29-/t33?,34?,35?,36?,37?,38?,39-,40+,41?,42?/m0/s1

Standard InChI Key:  KOLKKRHAEDKYEF-UVLQLYQISA-N

Alternative Forms

1. Parent:

   

   ALA3594368

   ---

Molecule Features

Natural Product: Yes

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: 789.15

Molecular Weight (Monoisotopic): 788.6014

AlogP: 6.29

#Rotatable Bonds: 0

Polar Surface Area: 208.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 9

#RO5 Violations: 4

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 4

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.12

Np Likeness Score: 0.62

References

1. Salvador-Reyes LA, Sneed J, Paul VJ, Luesch H..  (2015)  Amantelides A and B, Polyhydroxylated Macrolides with Differential Broad-Spectrum Cytotoxicity from a Guamanian Marine Cyanobacterium.,  78  (8): [PMID:26204500] [10.1021/acs.jnatprod.5b00293]

Source

Source(1):

• Scientific Literature