SCS-C004790

punctaporonin M

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Caryophyllane sesquiterpenoids

Chemical Structure

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Source Information

Ascotricha sinuosa (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Ascotricha Species Ascotricha sinuosa

South China Sea

DOI: 10.3390/md12073904 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

310.4 Da

Threshold ≤ 500

ALogP

1.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H26O5

Molecular Weight:

310.3900 Da

SMILES:

CC(=O)O[C@H]1C[C@]2(C)[C@@H](O)C=C[C@]2(CO)[C@H]2CC(C)(C)[C@]12O

InChIKey:

                        FBCKZULQEBGDTA-BSWAFRJZSA-N
                        
                    

InChI:

InChI=1S/C17H26O5/c1-10(19)22-13-8-15(4)12(20)5-6-16(15,9-18)11-7-14(2,3)17(11,13)21/h5-6,11-13,18,20-21H,7-9H2,1-4H3/t11-,12+,13+,15-,16+,17-/m1/s1

Calculated Properties

ALogP:

1.015 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8235 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004790

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Caryophyllane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24699

Biological Activity Data

No bioactivity data available for this compound.

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