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Muzigadial ID: ALA513734
PubChem CID: 44559792
Max Phase: Preclinical
Molecular Formula: C16H24O3
Molecular Weight: 264.37
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Synonyms: Muzigadial | CHEMBL513734
Canonical SMILES: C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1(C)C
Standard InChI: InChI=1S/C16H24O3/c1-11-7-8-15(4)13(14(11,2)3)6-5-12(9-17)16(15,19)10-18/h5,9-11,13,19H,6-8H2,1-4H3/t11-,13-,15-,16+/m0/s1
Standard InChI Key: FTAWFMYQSHJCLA-DLKVLKDVSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
11.8042 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8042 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5162 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5162 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2282 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2293 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9403 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6549 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6538 0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9382 1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9360 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6494 2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3682 1.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0827 0.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2208 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2250 -0.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0958 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9208 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6500 1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0903 -0.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 9 2 0
9 10 1 0
5 6 1 0
10 11 1 1
12 11 2 0
1 2 1 0
9 13 1 0
1 4 1 0
13 14 2 0
2 3 1 0
5 15 1 1
3 6 1 0
6 16 1 6
5 4 1 0
3 17 1 0
5 10 1 0
3 18 1 0
6 7 1 0
10 19 1 0
7 8 1 0
2 20 1 1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 264.37Molecular Weight (Monoisotopic): 264.1725AlogP: 2.52#Rotatable Bonds: 2Polar Surface Area: 54.37Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.06CX Basic pKa: ┄CX LogP: 2.23CX LogD: 2.23Aromatic Rings: ┄Heavy Atoms: 19QED Weighted: 0.78Np Likeness Score: 3.26
References 1. Kubo I, Taniguchi M.. (1988) Polygodial, an antifungal potentiator., 51 (1): [PMID:3286823 ] [10.1021/np50055a002 ] 2. Taniguchi M, Kubo I.. (1993) Ethnobotanical drug discovery based on medicine men's trials in the African savanna: screening of east African plants for antimicrobial activity II., 56 (9): [PMID:8254349 ] [10.1021/np50099a012 ]