SCS-C007911

purpuride B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Drimane sesquiterpenoids

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 minioluteus CS-113 (NA)

Original source name: Talaromyces minioluteus CS-113 | T. minioluteus

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

South China Sea · deep-sea

DOI: 10.1039/d3ob00058c · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

421.5 Da

Threshold ≤ 500

ALogP

2.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H35NO6

Molecular Weight:

421.5340 Da

SMILES:

CO[C@@H]1C[C@H]2C(C)(C)CC[C@H](OC(=O)[C@@H](NC(C)=O)C(C)C)[C@]2(C)C2=C1C(=O)OC2

InChIKey:

                        LXAPSVSKXGPKKY-UTJZJXFBSA-N
                        
                    

InChI:

InChI=1S/C23H35NO6/c1-12(2)19(24-13(3)25)21(27)30-17-8-9-22(4,5)16-10-15(28-7)18-14(23(16,17)6)11-29-20(18)26/h12,15-17,19H,8-11H2,1-7H3,(H,24,25)/t15-,16+,17+,19+,23-/m1/s1

Calculated Properties

ALogP:

2.773 lipophilicity

TPSA:

90.93 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7826 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007911

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids

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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