ID: ALA1098372

Max Phase: Preclinical

Molecular Formula: C16H16O6

Molecular Weight: 304.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12C=C[C@H](O)[C@]3(C)C(=O)O[C@@H](C13)[C@H]1O[C@]13COC(=O)C=C32

Standard InChI:  InChI=1S/C16H16O6/c1-14-4-3-8(17)15(2)11(14)10(21-13(15)19)12-16(22-12)6-20-9(18)5-7(14)16/h3-5,8,10-12,17H,6H2,1-2H3/t8-,10-,11?,12+,14+,15-,16-/m0/s1

Standard InChI Key:  OAEPKMHZKLINLT-LEYZZPCFSA-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: 304.30

Molecular Weight (Monoisotopic): 304.0947

AlogP: 0.11

#Rotatable Bonds: 0

Polar Surface Area: 85.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.39

Np Likeness Score: 3.98

References

1. Herath HM, Herath WH, Carvalho P, Khan SI, Tekwani BL, Duke SO, Tomaso-Peterson M, Nanayakkara NP..  (2009)  Biologically active tetranorditerpenoids from the fungus Sclerotinia homoeocarpa causal agent of dollar spot in turfgrass.,  72  (12): [PMID:19928902] [10.1021/np900334k]

Source

Source(1):

• Scientific Literature