SCS-C006449

austinolide

Pathway: Polyketides | 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.

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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

2.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H30O7

Molecular Weight:

442.5080 Da

SMILES:

C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)CC1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C

InChIKey:

                        SMCXRHPIVKSWIP-SKLSBWMJSA-N
                        
                    

InChI:

InChI=1S/C25H30O7/c1-13-16-12-22(7)14(2)24(18(27)30-15(3)25(24,29)19(28)32-22)21(16,6)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15,29H,2,10-12H2,1,3-7H3/t15-,21+,22-,23+,24+,25-/m0/s1

Calculated Properties

ALogP:

2.919 lipophilicity

TPSA:

99.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.6400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006449

NPClassifier Pathway:

Polyketides 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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