SCS-C004578

2-O-acetylaltersolanol B

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

Chemical Structure

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Source Information

Stemphylium sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Stemphylium Species NA

South China Sea

DOI: 10.1021/np500340y · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.3 Da

Threshold ≤ 500

ALogP

1.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18O7

Molecular Weight:

346.3350 Da

SMILES:

COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](OC(C)=O)[C@@](C)(O)C1)C2=O

InChIKey:

                        PRZYHPLIQBYLCZ-KDOFPFPSSA-N
                        
                    

InChI:

InChI=1S/C18H18O7/c1-8(19)25-14-6-10-12(7-18(14,2)23)16(21)11-4-9(24-3)5-13(20)15(11)17(10)22/h4-5,14,20,23H,6-7H2,1-3H3/t14-,18+/m1/s1

Calculated Properties

ALogP:

1.553 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004578

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24949

Biological Activity Data

No bioactivity data available for this compound.

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