ID: ALA1092152

Max Phase: Preclinical

Molecular Formula: C16H18O4

Molecular Weight: 274.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H18O4/c1-15-4-3-5-16(2)13(15)11(20-14(16)18)6-9-8-19-12(17)7-10(9)15/h6-7,11,13H,3-5,8H2,1-2H3/t11-,13?,15-,16+/m1/s1

Standard InChI Key:  CADKOFRWMORBOD-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: 274.32

Molecular Weight (Monoisotopic): 274.1205

AlogP: 2.15

#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: 2.12

CX LogD: 2.12

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: 3.30

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