ID: ALA517659

Max Phase: Preclinical

Molecular Formula: C10H14O4

Molecular Weight: 198.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1C[C@H](O)/C=C/[C@@H](O)/C=C\C(=O)O1

Standard InChI:  InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2+,5-4-/t7-,8-,9-/m1/s1

Standard InChI Key:  MKPZLFSGCUYQEY-JKPBTABPSA-N

Molecule Features

Natural Product: No

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: 198.22

Molecular Weight (Monoisotopic): 198.0892

AlogP: 0.16

#Rotatable Bonds: 0

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.28

CX LogD: 0.28

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.43

Np Likeness Score: 3.16

References

1. Tsuda M, Mugishima T, Komatsu K, Sone T, Tanaka M, Mikami Y, Kobayashi J..  (2003)  Modiolides A and B, two new 10-membered macrolides from a marine-derived fungus.,  66  (3): [PMID:12662103] [10.1021/np0203943]

2. Greve H, Schupp PJ, Eguereva E, Kehraus S, König GM..  (2008)  Ten-membered lactones from the marine-derived fungus Curvularia sp.,  71  (9): [PMID:18729518] [10.1021/np8003326]

3. Evidente A, Cimmino A, Berestetskiy A, Andolfi A, Motta A..  (2008)  Stagonolides G-I and modiolide A, nonenolides produced by Stagonospora cirsii, a potential mycoherbicide for Cirsium arvense.,  71  (11): [PMID:18959441] [10.1021/np800415w]

Source

Source(1):

• Scientific Literature