SCS-C005047

punctaporonin H

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

1.32

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

InChIKey:

                        KVKXBJRFFOSVQZ-IIBQJXEOSA-N
                        
                    

InChI:

InChI=1S/C17H26O5/c1-11(19)22-14-9-16(4,20)7-5-6-12(10-18)13-8-15(2,3)17(13,14)21/h5-7,13-14,18,20-21H,8-10H2,1-4H3/b7-5-,12-6-/t13-,14+,16-,17-/m1/s1

Calculated Properties

ALogP:

1.325 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7059 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005047

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: CMNPD24695

Biological Activity Data

No bioactivity data available for this compound.

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