SCS-C005000

punctaporonin K

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Caryophyllane 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

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

395.5 Da

Threshold ≤ 500

ALogP

0.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (HBD) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H33NO6

Molecular Weight:

395.4960 Da

SMILES:

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

InChIKey:

                        CMJXRYDKHRUJLL-MVHWQRSISA-N
                        
                    

InChI:

InChI=1S/C21H33NO6/c1-12(5-6-23)7-18(27)22-19-13(2)8-17(26)21(28)15(10-20(21,3)4)14(11-24)9-16(19)25/h7,9,15-17,19,23-26,28H,2,5-6,8,10-11H2,1,3-4H3,(H,22,27)/b12-7+,14-9-/t15-,16+,17+,19-,21-/m1/s1

Calculated Properties

ALogP:

0.177 lipophilicity

TPSA:

130.25 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005000

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: CMNPD24697

Biological Activity Data

No bioactivity data available for this compound.

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