Cacospongionolide F

ID: ALA480079

Chembl Id: CHEMBL480079

PubChem CID: 10476126

Max Phase: Preclinical

Molecular Formula: C25H36O4

Molecular Weight: 400.56

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Cacospongionolide F | Cacospongionolide F|CHEMBL480079|(2R)-3-[(2R)-5-[2-[(1S,2S,8Ar)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one

Canonical SMILES:  C[C@H]1CC=C2[C@H](CCCC2(C)C)[C@@]1(C)CCC1=CC[C@H](C2=CC(=O)O[C@H]2O)OC1

Standard InChI:  InChI=1S/C25H36O4/c1-16-7-9-19-20(6-5-12-24(19,2)3)25(16,4)13-11-17-8-10-21(28-15-17)18-14-22(26)29-23(18)27/h8-9,14,16,20-21,23,27H,5-7,10-13,15H2,1-4H3/t16-,20-,21+,23+,25-/m0/s1

Standard InChI Key:  GWCZMTHDKIPBNV-HIENCCNZSA-N

Alternative Forms

1. Parent:

   

   ALA480079

   CACOSPONGIONOLIDE F

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: 400.56

Molecular Weight (Monoisotopic): 400.2614

AlogP: 5.08

#Rotatable Bonds: 4

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.49

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 3.08

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: 3.44

References

1. De Rosa S, Crispino A, De Giulio A, Iodice C, Amodeo P, Tancredi T..  (1999)  A new cacospongionolide derivative from the sponge Fasciospongia cavernosa.,  62  (9): [PMID:10514323] [10.1021/np990125l]

Source

Source(1):

• Scientific Literature