multiplolide A

ID: ALA466333

Chembl Id: CHEMBL466333

Cas Number: 356043-22-6

PubChem CID: 24879663

Max Phase: Preclinical

Molecular Formula: C10H14O5

Molecular Weight: 214.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1

Standard InChI:  InChI=1S/C10H14O5/c1-5-4-7(12)6(11)2-3-8-9(15-8)10(13)14-5/h2-3,5-9,11-12H,4H2,1H3/b3-2+/t5-,6+,7-,8+,9+/m1/s1

Standard InChI Key:  GSXXKILAEILYRX-JRSSMJHLSA-N

Alternative Forms

1. Parent:

   

   ALA466333

   MULTIPLOLIDE A

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

Calculated Properties

Molecular Weight: 214.22

Molecular Weight (Monoisotopic): 214.0841

AlogP: -0.63

#Rotatable Bonds: ┄

Polar Surface Area: 79.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.63

CX Basic pKa: ┄

CX LogP: -0.58

CX LogD: -0.58

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.32

Np Likeness Score: 3.04

References

1. Boonphong S, Kittakoop P, Isaka M, Pittayakhajonwut D, Tanticharoen M, Thebtaranonth Y..  (2001)  Multiplolides A and B, new antifungal 10-membered lactones from Xylaria multiplex.,  64  (7): [PMID:11473437] [10.1021/np000291p]

2. Wu SH, Chen YW, Shao SC, Wang LD, Li ZY, Yang LY, Li SL, Huang R..  (2008)  Ten-membered lactones from Phomopsis sp., an endophytic fungus of Azadirachta indica.,  71  (4): [PMID:18336005] [10.1021/np070624j]

Source

Source(1):

• Scientific Literature