Trivirensol C

ID: ALA4524936

PubChem CID: 145721279

Max Phase: Preclinical

Molecular Formula: C45H62O16

Molecular Weight: 858.98

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

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]4[C@@H](C(C)C)CC[C@@]5(O)COC(=O)[C@@H]45)CO)[C@H]3C(=O)OC2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12

Standard InChI: InChI=1S/C45H62O16/c1-22(2)28-7-12-45(56)21-61-42(53)36(45)31(28)13-25(16-46)38(49)59-19-43(54)11-9-30(24(5)6)33-15-27(18-58-41(52)35(33)43)39(50)60-20-44(55)10-8-29(23(3)4)32-14-26(37(47)48)17-57-40(51)34(32)44/h13-15,22-24,28-36,46,54-56H,7-12,16-21H2,1-6H3,(H,47,48)/b25-13+/t28-,29-,30-,31-,32-,33-,34-,35-,36-,43-,44-,45-/m1/s1

Standard InChI Key: OZSWIYLDENFVQM-ACQBYUCJSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Candida albicans (78123 Activities)

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Bacillus subtilis (32866 Activities)

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Staphylococcus aureus (210822 Activities)

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Streptococcus pyogenes (16140 Activities)

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Escherichia coli (133304 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Acinetobacter baumannii (41033 Activities)

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Enterococcus faecalis (29875 Activities)

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Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 858.98	Molecular Weight (Monoisotopic): 858.4038	AlogP: 2.69	#Rotatable Bonds: 12
Polar Surface Area: 249.72	Molecular Species: ACID	HBA: 15	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.94	CX Basic pKa: ┄	CX LogP: 3.43	CX LogD: 0.24
Aromatic Rings: ┄	Heavy Atoms: 61	QED Weighted: 0.11	Np Likeness Score: 1.19

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]

Trivirensol C

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source