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SID85201802 ID: ALA1735595
Chembl Id: CHEMBL1735595
Cas Number: 19889-23-7
PubChem CID: 10086296
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
Standard InChI: InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20-/m1/s1
Standard InChI Key: MHVJRKBZMUDEEV-XIHRTOKZSA-N
Associated Targets(Human) Associated Targets(non-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: 302.46Molecular Weight (Monoisotopic): 302.2246AlogP: 5.21#Rotatable Bonds: 2Polar Surface Area: 37.30Molecular Species: ACIDHBA: 1HBD: 1#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.80CX Basic pKa: ┄CX LogP: 5.07CX LogD: 2.52Aromatic Rings: ┄Heavy Atoms: 22QED Weighted: 0.71Np Likeness Score: 3.29
References 1. PubChem BioAssay data set, 2. Severiano ME, Simão MR, Ramos HP, Parreira RL, Arakawa NS, Said S, Furtado NA, de Oliveira DC, Gregório LE, Tirapelli CR, Veneziani RC, Ambrósio SR.. (2013) Biotransformation of ent-pimaradienoic acid by cell cultures of Aspergillus niger., 21 (18): [PMID:23916147 ] [10.1016/j.bmc.2013.07.009 ] 3. Tanabe H, Yasui T, Kotani H, Nagatsu A, Makishima M, Amagaya S, Inoue M.. (2014) Retinoic acid receptor agonist activity of naturally occurring diterpenes., 22 (12): [PMID:24799257 ] [10.1016/j.bmc.2014.03.047 ] 4. Possebon MI, Mizokami SS, Carvalho TT, Zarpelon AC, Hohmann MS, Staurengo-Ferrari L, Ferraz CR, Hayashida TH, de Souza AR, Ambrosio SR, Arakawa NS, Casagrande R, Verri WA.. (2014) Pimaradienoic acid inhibits inflammatory pain: inhibition of NF-κB activation and cytokine production and activation of the NO-cyclic GMP-protein kinase G-ATP-sensitive potassium channel signaling pathway., 77 (11): [PMID:25394199 ] [10.1021/np500563b ]
