SCS-C001144

tetrahydroaltersolanol F

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

Chemical Structure

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Source Information

Alternaria sp. ZJ-2008003 (mangrove endophytic fungus)

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

Weizhou Island

DOI: 10.1021/np200766d · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

350.4 Da

Threshold ≤ 500

ALogP

1.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H22O7

Molecular Weight:

350.4000 Da

SMILES:

COc1cc(O)c2c(c1)[C@H](O)[C@H]1C[C@](C)(O)[C@H](OC(C)=O)C[C@@H]1C2=O

InChIKey:

                        JRESXRRJWODGGI-IJFZLPDQSA-N
                        
                    

InChI:

InChI=1S/C18H22O7/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/h4-5,10,12,14,16,20-21,23H,6-7H2,1-3H3/t10-,12-,14+,16-,18-/m0/s1

Calculated Properties

ALogP:

1.339 lipophilicity

TPSA:

113.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001144

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

Biological Activity Data

No bioactivity data available for this compound.

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