ID: ALA455749

Max Phase: Preclinical

Molecular Formula: C16H22O5

Molecular Weight: 294.35

Molecule Type: Small molecule

Representations

Synonyms (1): Oidiolactone-E
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@]12CCC[C@](C)(C(=O)O)[C@@H]1C=C[C@]1(O)COC(=O)C[C@H]21

Standard InChI:  InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(18)19)10(14)4-7-16(20)9-21-12(17)8-11(14)16/h4,7,10-11,20H,3,5-6,8-9H2,1-2H3,(H,18,19)/t10-,11-,14+,15+,16+/m1/s1

Standard InChI Key:  NVIADQMRRQMNGW-VMICZAGFSA-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: 294.35

Molecular Weight (Monoisotopic): 294.1467

AlogP: 1.75

#Rotatable Bonds: 1

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.29

CX Basic pKa:

CX LogP: 1.54

CX LogD: -1.43

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: 3.27

References

1. John M, Krohn K, Florke U, Aust HJ, Draeger S, Schulz B..  (1999)  Biologically active secondary metabolites from fungi. 12.(1) oidiolactones A-F, labdane diterpene derivatives isolated from oidiodendron truncata,  62  (9): [PMID:10514300] [10.1021/np9804987]

2. 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