SCS-C004886

oxirapentyn D

Pathway: Terpenoids Superclass: Meroterpenoids Class: Miscellaneous meroterpenoids

Chemical Structure

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Source Information

Beauveria felina (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Beauveria Species Beauveria felina

South China Sea

DOI: 10.1016/j.phytol.2011.12.002 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

352.4 Da

Threshold ≤ 500

ALogP

-0.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H24O7

Molecular Weight:

352.3830 Da

SMILES:

C=C(C)C#C[C@]1(O)[C@@H]2OC3(C)O[C@H]1[C@H](O)[C@@]1(C[C@@H](O)C(C)(C)O[C@@H]21)O3

InChIKey:

                        MJQXSOWPXAGTAX-IOWBDLSJSA-N
                        
                    

InChI:

InChI=1S/C18H24O7/c1-9(2)6-7-17(21)12-11(20)18-8-10(19)15(3,4)22-14(18)13(17)24-16(5,23-12)25-18/h10-14,19-21H,1,8H2,2-5H3/t10-,11+,12+,13-,14+,16?,17-,18-/m1/s1

Calculated Properties

ALogP:

-0.173 lipophilicity

TPSA:

97.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004886

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Miscellaneous meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22111

Biological Activity Data

No bioactivity data available for this compound.

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