ID: ALA1096685

Max Phase: Preclinical

Molecular Formula: C16H18O6

Molecular Weight: 306.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H18O6/c1-14-4-3-8(17)15(2)7-5-9(18)20-6-16(7)12(22-16)10(11(14)15)21-13(14)19/h5,8,10-12,17H,3-4,6H2,1-2H3/t8-,10+,11?,12-,14+,15+,16+/m1/s1

Standard InChI Key:  NQJYNKRAHIYEGW-QUGVONPISA-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: 0.54

CX LogD: 0.54

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: 3.97

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