ID: ALA479498

Max Phase: Preclinical

Molecular Formula: C17H32O3

Molecular Weight: 284.44

Molecule Type: Small molecule

Representations

Synonyms (1): tanikolide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCCCCC[C@]1(CO)CCCC(=O)O1

Standard InChI:  InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-13-17(15-18)14-11-12-16(19)20-17/h18H,2-15H2,1H3/t17-/m1/s1

Standard InChI Key:  NLAYXWYCDWDTBF-QGZVFWFLSA-N

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

Properties

Molecular Weight: 284.44

Molecular Weight (Monoisotopic): 284.2351

AlogP: 4.37

#Rotatable Bonds: 11

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: 1.69

References

1. Singh IP, Milligan KE, Gerwick WH..  (1999)  Tanikolide, a toxic and antifungal lactone from the marine cyanobacterium Lyngbya majuscula.,  62  (9): [PMID:10514329] [10.1021/np990162c]

2. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L..  (2020)  Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species.,  201  [PMID:32652435] [10.1016/j.ejmech.2020.112473]

Source

Source(1):

• Scientific Literature