ID: ALA1094048

Max Phase: Preclinical

Molecular Formula: C16H18O5

Molecular Weight: 290.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12CC[C@@H](O)[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)C23

Standard InChI:  InChI=1S/C16H18O5/c1-15-4-3-11(17)16(2)9-6-12(18)20-7-8(9)5-10(13(15)16)21-14(15)19/h5-6,10-11,13,17H,3-4,7H2,1-2H3/t10-,11-,13?,15+,16+/m1/s1

Standard InChI Key:  GIKKNHSLWAXIMY-NEYPUQFUSA-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: 290.31

Molecular Weight (Monoisotopic): 290.1154

AlogP: 1.12

#Rotatable Bonds: 0

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: 3.69

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