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Trivirensol D ID: ALA4521700
PubChem CID: 145721280
Max Phase: Preclinical
Molecular Formula: C44H62O14
Molecular Weight: 814.97
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]4C=C(CO)CC[C@@H]4C(C)C)CO)[C@H]3C(=O)OC2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
Standard InChI: InChI=1S/C44H62O14/c1-23(2)31-8-7-26(17-45)13-27(31)14-28(18-46)39(49)57-21-43(53)12-10-33(25(5)6)35-16-30(20-56-42(52)37(35)43)40(50)58-22-44(54)11-9-32(24(3)4)34-15-29(38(47)48)19-55-41(51)36(34)44/h13-16,23-25,27,31-37,45-46,53-54H,7-12,17-22H2,1-6H3,(H,47,48)/b28-14+/t27-,31-,32-,33-,34-,35-,36-,37-,43-,44-/m1/s1
Standard InChI Key: IPTXEURWLQCBFO-PQBHEWIPSA-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: 814.97Molecular Weight (Monoisotopic): 814.4140AlogP: 3.70#Rotatable Bonds: 13Polar Surface Area: 223.42Molecular Species: ACIDHBA: 13HBD: 5#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 5#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.94CX Basic pKa: ┄CX LogP: 4.14CX LogD: 0.95Aromatic Rings: ┄Heavy Atoms: 58QED Weighted: 0.08Np Likeness Score: 1.28
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 ]
