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Basimarol B ID: ALA4558188
Chembl Id: CHEMBL4558188
PubChem CID: 155557397
Max Phase: Preclinical
Molecular Formula: C24H34O8
Molecular Weight: 450.53
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C=C[C@]1(C)C[C@@]23O[C@@H](OC(C)=O)C4([C@H]2C[C@@H]1O)[C@@H](O)CCC(C)(C)[C@@H]4C(=O)[C@H]3OC(C)=O
Standard InChI: InChI=1S/C24H34O8/c1-7-22(6)11-23-14(10-16(22)28)24(20(32-23)31-13(3)26)15(27)8-9-21(4,5)18(24)17(29)19(23)30-12(2)25/h7,14-16,18-20,27-28H,1,8-11H2,2-6H3/t14-,15-,16-,18-,19+,20+,22+,23+,24?/m0/s1
Standard InChI Key: ACZJNWNKDDPEIZ-OBBBFLKOSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 450.53Molecular Weight (Monoisotopic): 450.2254AlogP: 1.91#Rotatable Bonds: 3Polar Surface Area: 119.36Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 1.50CX LogD: 1.50Aromatic Rings: ┄Heavy Atoms: 32QED Weighted: 0.49Np Likeness Score: 2.56
References 1. Tan YP, Xue Y, Savchenko AI, Houston SD, Modhiran N, McMillan CLD, Boyle GM, Bernhardt PV, Young PR, Watterson D, Williams CM.. (2019) Basimarols A, B, and C, Highly Oxygenated Pimarane Diterpenoids from Basilicum polystachyon., 82 (10): [PMID:31553187 ] [10.1021/acs.jnatprod.9b00522 ]