ID: ALA1076991

Max Phase: Preclinical

Molecular Formula: C16H16O5

Molecular Weight: 288.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12C=CC[C@]3(C)C(=O)O[C@@H](C13)[C@H]1O[C@]13COC(=O)C=C32

Standard InChI:  InChI=1S/C16H16O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h3-4,6,10-12H,5,7H2,1-2H3/t10-,11?,12+,14+,15-,16-/m0/s1

Standard InChI Key:  SSBCRFWUKNDCSZ-ANZWRPDSSA-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: 288.30

Molecular Weight (Monoisotopic): 288.0998

AlogP: 1.13

#Rotatable Bonds: 0

Polar Surface Area: 65.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.38

Np Likeness Score: 4.02

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