SCS-C006448

dehydroaustinol

Pathway: Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids

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 mangshanicus (NA)

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

South China Sea

DOI: 10.3390/md20020079 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

442.5 Da

Threshold ≤ 500

ALogP

1.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H26O8

Molecular Weight:

442.4640 Da

SMILES:

C=C1C2=CC(=O)OC(C)(C)[C@H]2C[C@@]2(C)[C@]34C(=C)[C@@]5(C)OC(=O)[C@@]3(O[C@@]12C5O)[C@H](C)OC4=O

InChIKey:

                        FEQVNZKJYQTQKR-YGCYNYFBSA-N
                        
                    

InChI:

InChI=1S/C24H26O8/c1-10-13-8-15(25)30-19(4,5)14(13)9-20(6)22-11(2)21(7)16(26)23(10,20)32-24(22,18(28)31-21)12(3)29-17(22)27/h8,12,14,16,26H,1-2,9H2,3-7H3/t12-,14-,16?,20-,21+,22+,23+,24-/m0/s1

Calculated Properties

ALogP:

1.516 lipophilicity

TPSA:

108.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006448

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Tetraketide meroterpenoids

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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