SCS-C004547

punctaporonin J

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

437.5 Da

Threshold ≤ 500

ALogP

0.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H35NO7

Molecular Weight:

437.5330 Da

SMILES:

C=C1C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)/C(CO)=C\[C@H](O)[C@@H]1NC(=O)/C=C(\C)CCO

InChIKey:

                        YJZWSFHTFFGEOK-GFYPOJIRSA-N
                        
                    

InChI:

InChI=1S/C23H35NO7/c1-13(6-7-25)8-20(29)24-21-14(2)9-19(31-15(3)27)23(30)17(11-22(23,4)5)16(12-26)10-18(21)28/h8,10,17-19,21,25-26,28,30H,2,6-7,9,11-12H2,1,3-5H3,(H,24,29)/b13-8+,16-10-/t17-,18+,19+,21-,23-/m1/s1

Calculated Properties

ALogP:

0.748 lipophilicity

TPSA:

136.32 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6522 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004547

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: CMNPD24696

Biological Activity Data

No bioactivity data available for this compound.

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