SCS-C008344

Talaromynoid D

Pathway: Terpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Talaromyces purpureogenus SCSIO 41517 (NA)

Original source name: Talaromyces purpureogenus SCSIO 41517 | Talaromyces purpureogenus

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

South China Sea

DOI: 10.1021/acs.jnatprod.1c00681 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

550.6 Da

Threshold ≤ 500

ALogP

0.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C27H34O12

Molecular Weight:

550.5570 Da

SMILES:

COC(=O)C(O)(C(=O)OC)C1(C)OC2OC(=O)[C@]3(C)C[C@@H]4C(C)=C5CC(=O)OC(C)(C)C56OC6C4OC13C2C

InChIKey:

                        JWGNATKFCDWQAM-BMVCYOMWSA-N
                        
                    

InChI:

InChI=1S/C27H34O12/c1-11-13-10-23(5)19(29)35-18-12(2)27(23,24(6,39-18)25(32,20(30)33-7)21(31)34-8)37-16(13)17-26(38-17)14(11)9-15(28)36-22(26,3)4/h12-13,16-18,32H,9-10H2,1-8H3/t12?,13-,16?,17?,18?,23+,24?,26?,27?/m1/s1

Calculated Properties

ALogP:

0.715 lipophilicity

TPSA:

156.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.7778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008344

NPClassifier Pathway:

Terpenoids

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

Biological Activity Data

No bioactivity data available for this compound.

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