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Antcamphin F ID: ALA3105000
Chembl Id: CHEMBL3105000
PubChem CID: 76328318
Max Phase: Preclinical
Molecular Formula: C29H42O6
Molecular Weight: 486.65
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@](C)(O)[C@@H]1C[C@@H]3O)[C@@H](C)C(=O)O
Standard InChI: InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22,30,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17-,18-,19+,20+,22-,27+,28-,29-/m1/s1
Standard InChI Key: UPCGWWQEYSWYOT-MTBMFYBCSA-N
Associated Targets(Human) Molecule Features Natural Product: YesOral: 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
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 486.65Molecular Weight (Monoisotopic): 486.2981AlogP: 4.48#Rotatable Bonds: 6Polar Surface Area: 111.90Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.85CX Basic pKa: ┄CX LogP: 3.89CX LogD: 1.38Aromatic Rings: ┄Heavy Atoms: 35QED Weighted: 0.48Np Likeness Score: 3.17
References 1. Huang Y, Lin X, Qiao X, Ji S, Liu K, Yeh CT, Tzeng YM, Guo D, Ye M.. (2014) Antcamphins A-L, ergostanoids from Antrodia camphorata., 77 (1): [PMID:24387703 ] [10.1021/np400741s ]