ID: ALA1077022

Max Phase: Preclinical

Molecular Formula: C16H24O5

Molecular Weight: 296.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(O)CC2[C@](C)(CCC[C@]2(C)C(=O)O)C1CC(=O)O

Standard InChI:  InChI=1S/C16H24O5/c1-9-10(7-13(18)19)15(2)5-4-6-16(3,14(20)21)12(15)8-11(9)17/h10-12,17H,1,4-8H2,2-3H3,(H,18,19)(H,20,21)/t10?,11?,12?,15-,16+/m1/s1

Standard InChI Key:  ZVBBGMJUCZRFPO-RFVWGAHZSA-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: 296.36

Molecular Weight (Monoisotopic): 296.1624

AlogP: 2.30

#Rotatable Bonds: 3

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.15

CX Basic pKa:

CX LogP: 1.87

CX LogD: -3.75

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: 2.87

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