SCS-C004345

talaromycin B

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Talaromyces sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species NA

Weizhou Island

DOI: 10.1002/cbdv.201400267 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.5 Da

Threshold ≤ 500

ALogP

5.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H30O6

Molecular Weight:

414.4980 Da

SMILES:

COc1c(C(CC(C)C)OC(C)=O)ccc2oc3c(C(OC)OC)cc(C)cc3c12

InChIKey:

                        ZSIUEMMPNHGBBG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C24H30O6/c1-13(2)10-20(29-15(4)25)16-8-9-19-21(23(16)26-5)17-11-14(3)12-18(22(17)30-19)24(27-6)28-7/h8-9,11-13,20,24H,10H2,1-7H3

Calculated Properties

ALogP:

5.845 lipophilicity

TPSA:

67.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.4583 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004345

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26211

Biological Activity Data

No bioactivity data available for this compound.

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