ID: ALA1096684

Max Phase: Preclinical

Molecular Formula: C16H18O6

Molecular Weight: 306.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OC[C@]45O[C@@H]5[C@@H](OC1=O)C23

Standard InChI:  InChI=1S/C16H18O6/c1-14-4-7(17)5-15(2)11(14)10(21-13(15)19)12-16(22-12)6-20-9(18)3-8(14)16/h3,7,10-12,17H,4-6H2,1-2H3/t7-,10-,11?,12+,14+,15-,16-/m0/s1

Standard InChI Key:  JOSOPKAOCNWFFZ-OINCPMMYSA-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: 306.31

Molecular Weight (Monoisotopic): 306.1103

AlogP: 0.33

#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: 0.38

CX LogD: 0.38

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: 3.62

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