SCS-C005339

atranone M

Chemical Structure

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Source Information

Stachybotrys chartarum (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Stachybotrys Species Stachybotrys chartarum

Zhanjiang

DOI: 10.1016/j.tet.2017.11.006 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

462.6 Da

Threshold ≤ 500

ALogP

4.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H38O7

Molecular Weight:

462.5800 Da

SMILES:

COC(=O)[C@@H]1[C@@H]2C(=O)[C@H](C)CC[C@@]3(C)OC(=O)C(OC)=C(C(C)C)[C@@H]3C/C=C(/C)[C@H]2O[C@H]1C

InChIKey:

                        LSTJWLLNXDOMDA-HQJBUUCBSA-N
                        
                    

InChI:

InChI=1S/C26H38O7/c1-13(2)18-17-10-9-15(4)22-20(19(16(5)32-22)24(28)31-8)21(27)14(3)11-12-26(17,6)33-25(29)23(18)30-7/h9,13-14,16-17,19-20,22H,10-12H2,1-8H3/b15-9-/t14-,16+,17+,19+,20-,22-,26-/m1/s1

Calculated Properties

ALogP:

4.003 lipophilicity

TPSA:

88.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7308 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005339

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29030

Biological Activity Data

No bioactivity data available for this compound.

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