SCS-C004286

tetrahydroaltersolanol D

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

Chemical Structure

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Source Information

Alternaria sp. (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

308.3 Da

Threshold ≤ 500

ALogP

0.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O6

Molecular Weight:

308.3300 Da

SMILES:

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

InChIKey:

                        GYPNJHLHXZTDFI-IHFRFSTNSA-N
                        
                    

InChI:

InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,14,17-19,21H,5-6H2,1-2H3/t8-,10-,12-,14-,16+/m1/s1

Calculated Properties

ALogP:

0.769 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004286

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: CMNPD21999

Biological Activity Data

No bioactivity data available for this compound.

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