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Trivirensol B ID: ALA4463460
PubChem CID: 145721278
Max Phase: Preclinical
Molecular Formula: C45H60O15
Molecular Weight: 840.96
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)[C@H]1CC[C@@](O)(COC(=O)C2=C[C@@H]3[C@@H](C(C)C)CC[C@@](O)(COC(=O)/C(=C/[C@H]4C5=C(CC[C@@H]4C(C)C)COC5=O)CO)[C@H]3C(=O)OC2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
Standard InChI: InChI=1S/C45H60O15/c1-22(2)29-8-7-25-17-56-41(51)35(25)32(29)13-26(16-46)39(49)59-20-44(54)12-10-31(24(5)6)34-15-28(19-58-43(53)37(34)44)40(50)60-21-45(55)11-9-30(23(3)4)33-14-27(38(47)48)18-57-42(52)36(33)45/h13-15,22-24,29-34,36-37,46,54-55H,7-12,16-21H2,1-6H3,(H,47,48)/b26-13+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1
Standard InChI Key: YWJHSQZZKWLTCN-FEQABAOJSA-N
Molfile:
RDKit 2D
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M END 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: 840.96Molecular Weight (Monoisotopic): 840.3932AlogP: 3.64#Rotatable Bonds: 12Polar Surface Area: 229.49Molecular Species: ACIDHBA: 14HBD: 4#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.94CX Basic pKa: ┄CX LogP: 4.47CX LogD: 1.28Aromatic Rings: ┄Heavy Atoms: 60QED Weighted: 0.12Np Likeness Score: 1.31
References 1. Jiao WH, Salim AA, Khalil ZG, Dewapriya P, Lin HW, Butler MS, Capon RJ.. (2019) Trivirensols: Selectively Bacteriostatic Sesquiterpene Trimers from the Australian Termite Nest-Derived Fungus Trichoderma virens CMB-TN16., 82 (11): [PMID:31625738 ] [10.1021/acs.jnatprod.9b00760 ]
