ID: ALA1077016

Max Phase: Preclinical

Molecular Formula: C16H16O4

Molecular Weight: 272.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12C=CC[C@]3(C)C(=O)O[C@H](C=C4COC(=O)C=C41)C23

Standard InChI:  InChI=1S/C16H16O4/c1-15-4-3-5-16(2)13(15)11(20-14(16)18)6-9-8-19-12(17)7-10(9)15/h3-4,6-7,11,13H,5,8H2,1-2H3/t11-,13?,15-,16+/m1/s1

Standard InChI Key:  MBIOLILLUPAUBU-BPZRQAJTSA-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: 272.30

Molecular Weight (Monoisotopic): 272.1049

AlogP: 1.92

#Rotatable Bonds: 0

Polar Surface Area: 52.60

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.76

CX LogD: 1.76

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.50

Np Likeness Score: 3.75

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